1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate

C48H63Cl3N8O8S2 — CID 159100538

IUPAC1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(c2cc(CCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)C1.CC(C)(C)C(=O)n1nc(C2CN(C(=O)N3CCOCC3)C2)cc1CCc1ccc(Cl)s1.O=C(Cl)N1CCOCC1
InChIInChI=1S/C22H29ClN4O3S.C21H26ClN3O3S.C5H8ClNO2/c1-22(2,3)20(28)27-16(4-5-17-6-7-19(23)31-17)12-18(24-27)15-13-26(14-15)21(29)25-8-10-30-11-9-25;1-5-10-28-20(27)24-12-14(13-24)17-11-15(6-7-16-8-9-18(22)29-16)25(23-17)19(26)21(2,3)4;6-5(8)7-1-3-9-4-2-7/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3;5,8-9,11,14H,1,6-7,10,12-13H2,2-4H3;1-4H2
InChIKeyKDFJCMICPWVBLH-UHFFFAOYSA-N
MW1050.57 g/mol
LogP9.39
Rot. Bonds10

About 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate

1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate (PubChem CID 159100538) has the molecular formula C48H63Cl3N8O8S2 and a molecular weight of 1050.57 g/mol. Its IUPAC name is 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Name1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate
PubChem CID159100538
Molecular FormulaC48H63Cl3N8O8S2
Molecular Weight1050.57 g/mol
Exact Mass1048.33
IUPAC Name1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(c2cc(CCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)C1.CC(C)(C)C(=O)n1nc(C2CN(C(=O)N3CCOCC3)C2)cc1CCc1ccc(Cl)s1.O=C(Cl)N1CCOCC1
InChIInChI=1S/C22H29ClN4O3S.C21H26ClN3O3S.C5H8ClNO2/c1-22(2,3)20(28)27-16(4-5-17-6-7-19(23)31-17)12-18(24-27)15-13-26(14-15)21(29)25-8-10-30-11-9-25;1-5-10-28-20(27)24-12-14(13-24)17-11-15(6-7-16-8-9-18(22)29-16)25(23-17)19(26)21(2,3)4;6-5(8)7-1-3-9-4-2-7/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3;5,8-9,11,14H,1,6-7,10,12-13H2,2-4H3;1-4H2
InChIKeyKDFJCMICPWVBLH-UHFFFAOYSA-N
XLogP9.39
TPSA161.64 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.57
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 157467976
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone;[3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]azetidin-1-yl]-morpholin-4-ylmethanone;methane;1,3-thiazole-4-carbonyl chloride
CID 157467974
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azepan-4-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 159983180
prop-2-enyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)-4-isocyanopyrazol-3-yl]piperidine-1-carboxylate
CID 159297543
bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate
CID 164945133
tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159913767
1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 161434112
[5-[(5-chlorothiophen-2-yl)-methylamino]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 122509091
1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-4-isocyano-3-piperidin-4-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;oxane-4-carbonyl chloride
CID 158902760
4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-6-morpholin-4-yl-1H-pyridin-2-one;2,2-dimethylpropanoic acid
CID 159744781
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508992
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508984

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate?
The IUPAC name of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate (CID 159100538) is 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate?
The canonical SMILES for 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate is C=CCOC(=O)N1CC(c2cc(CCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)C1.CC(C)(C)C(=O)n1nc(C2CN(C(=O)N3CCOCC3)C2)cc1CCc1ccc(Cl)s1.O=C(Cl)N1CCOCC1.
What is the InChIKey of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate?
The InChIKey is KDFJCMICPWVBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3S.C21H26ClN3O3S.C5H8ClNO2/c1-22(2,3)20(28)27-16(4-5-17-6-7-19(23)31-17)12-18(24-27)15-13-26(14-15)21(29)25-8-10-30-11-9-25;1-5-10-28-20(27)24-12-14(13-24)17-11-15(6-7-16-8-9-18(22)29-16)25(23-17)19(26)21(2,3)4;6-5(8)7-1-3-9-4-2-7/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3;5,8-9,11,14H,1,6-7,10,12-13H2,2-4H3;1-4H2.
What are the key properties of 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate?
1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate has a molecular weight of 1050.57 g/mol, XLogP of 9.39, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 159100538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).