1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one

C22H32ClN5O2S — CID 152522130

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CN(CCOC3CC3)CCN2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C22H32ClN5O2S/c1-22(2,3)21(29)28-20(25-13-16-6-7-19(23)31-16)12-17(26-28)18-14-27(9-8-24-18)10-11-30-15-4-5-15/h6-7,12,15,18,24-25H,4-5,8-11,13-14H2,1-3H3
InChIKeyYHTAPBPPTHHPGN-UHFFFAOYSA-N
MW466.05 g/mol
LogP4.02
Rot. Bonds8

About 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 152522130) has the molecular formula C22H32ClN5O2S and a molecular weight of 466.05 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID152522130
Molecular FormulaC22H32ClN5O2S
Molecular Weight466.05 g/mol
Exact Mass465.20
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CN(CCOC3CC3)CCN2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C22H32ClN5O2S/c1-22(2,3)21(29)28-20(25-13-16-6-7-19(23)31-16)12-17(26-28)18-14-27(9-8-24-18)10-11-30-15-4-5-15/h6-7,12,15,18,24-25H,4-5,8-11,13-14H2,1-3H3
InChIKeyYHTAPBPPTHHPGN-UHFFFAOYSA-N
XLogP4.02
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.05
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid
CID 151040233
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 135305933
2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
CID 154029289
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508905
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
bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate
CID 164945133
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 164945109
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1,2-dihydropyridin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 155283973
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 164945145
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 164945153
1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-methylfuran-3-carbonyl)pyrazol-3-yl]-3-(trifluoromethyl)azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 150750643
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one (CID 152522130) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2CN(CCOC3CC3)CCN2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YHTAPBPPTHHPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O2S/c1-22(2,3)21(29)28-20(25-13-16-6-7-19(23)31-16)12-17(26-28)18-14-27(9-8-24-18)10-11-30-15-4-5-15/h6-7,12,15,18,24-25H,4-5,8-11,13-14H2,1-3H3.
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 466.05 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(2-cyclopropyloxyethyl)piperazin-2-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 152522130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).