1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one

C44H41BrCl2N6O6S2 — CID 158077470

IUPAC1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one
SMILESCCCBr.CCCn1ccc(-c2cc(CCc3ccc(Cl)s3)n(C(=O)c3ccoc3)n2)cc1=O.O=C(c1ccoc1)n1nc(-c2cc[nH]c(=O)c2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C22H20ClN3O3S.C19H14ClN3O3S.C3H7Br/c1-2-9-25-10-7-15(12-21(25)27)19-13-17(3-4-18-5-6-20(23)30-18)26(24-19)22(28)16-8-11-29-14-16;20-17-4-3-15(27-17)2-1-14-10-16(12-5-7-21-18(24)9-12)22-23(14)19(25)13-6-8-26-11-13;1-2-3-4/h5-8,10-14H,2-4,9H2,1H3;3-11H,1-2H2,(H,21,24);2-3H2,1H3
InChIKeyFMNUTLLTSOWUJP-UHFFFAOYSA-N
MW964.79 g/mol
LogP10.71
Rot. Bonds13

About 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one

1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one (PubChem CID 158077470) has the molecular formula C44H41BrCl2N6O6S2 and a molecular weight of 964.79 g/mol. Its IUPAC name is 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one
PubChem CID158077470
Molecular FormulaC44H41BrCl2N6O6S2
Molecular Weight964.79 g/mol
Exact Mass962.11
IUPAC Name1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one
SMILESCCCBr.CCCn1ccc(-c2cc(CCc3ccc(Cl)s3)n(C(=O)c3ccoc3)n2)cc1=O.O=C(c1ccoc1)n1nc(-c2cc[nH]c(=O)c2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C22H20ClN3O3S.C19H14ClN3O3S.C3H7Br/c1-2-9-25-10-7-15(12-21(25)27)19-13-17(3-4-18-5-6-20(23)30-18)26(24-19)22(28)16-8-11-29-14-16;20-17-4-3-15(27-17)2-1-14-10-16(12-5-7-21-18(24)9-12)22-23(14)19(25)13-6-8-26-11-13;1-2-3-4/h5-8,10-14H,2-4,9H2,1H3;3-11H,1-2H2,(H,21,24);2-3H2,1H3
InChIKeyFMNUTLLTSOWUJP-UHFFFAOYSA-N
XLogP10.71
TPSA150.92 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.79
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 158681118
3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one;3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-1H-pyridin-2-one;furan-3-carboxylic acid
CID 158719271
1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]pyridin-2-one
CID 133081140
tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol
CID 161162936
[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(furan-3-yl)methanone
CID 133081358
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
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
CID 157050478
[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 161445353
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one
CID 130423122
3-[1-(2-chlorobenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-(furan-3-ylmethyl)pyridin-2-one
CID 135334080
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one
CID 118968638
tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159913767

Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one (CID 158077470) is 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one is CCCBr.CCCn1ccc(-c2cc(CCc3ccc(Cl)s3)n(C(=O)c3ccoc3)n2)cc1=O.O=C(c1ccoc1)n1nc(-c2cc[nH]c(=O)c2)cc1CCc1ccc(Cl)s1.
What is the InChIKey of 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one?
The InChIKey is FMNUTLLTSOWUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S.C19H14ClN3O3S.C3H7Br/c1-2-9-25-10-7-15(12-21(25)27)19-13-17(3-4-18-5-6-20(23)30-18)26(24-19)22(28)16-8-11-29-14-16;20-17-4-3-15(27-17)2-1-14-10-16(12-5-7-21-18(24)9-12)22-23(14)19(25)13-6-8-26-11-13;1-2-3-4/h5-8,10-14H,2-4,9H2,1H3;3-11H,1-2H2,(H,21,24);2-3H2,1H3.
What are the key properties of 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one?
1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one has a molecular weight of 964.79 g/mol, XLogP of 10.71, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-propylpyridin-2-one;4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 158077470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).