1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide

C21H27ClN6O3S — CID 167885432

IUPAC1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide
SMILESCCCCn1nc(C)c(C(=O)NC(CNS(=O)(=O)c2cnn(C)c2)c2ccccc2)c1Cl
InChIInChI=1S/C21H27ClN6O3S/c1-4-5-11-28-20(22)19(15(2)26-28)21(29)25-18(16-9-7-6-8-10-16)13-24-32(30,31)17-12-23-27(3)14-17/h6-10,12,14,18,24H,4-5,11,13H2,1-3H3,(H,25,29)
InChIKeyBIIMETNZHYMGGD-UHFFFAOYSA-N
MW479.01 g/mol
LogP2.83
Rot. Bonds10

About 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide

1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide (PubChem CID 167885432) has the molecular formula C21H27ClN6O3S and a molecular weight of 479.01 g/mol. Its IUPAC name is 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide
PubChem CID167885432
Molecular FormulaC21H27ClN6O3S
Molecular Weight479.01 g/mol
Exact Mass478.16
IUPAC Name1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide
SMILESCCCCn1nc(C)c(C(=O)NC(CNS(=O)(=O)c2cnn(C)c2)c2ccccc2)c1Cl
InChIInChI=1S/C21H27ClN6O3S/c1-4-5-11-28-20(22)19(15(2)26-28)21(29)25-18(16-9-7-6-8-10-16)13-24-32(30,31)17-12-23-27(3)14-17/h6-10,12,14,18,24H,4-5,11,13H2,1-3H3,(H,25,29)
InChIKeyBIIMETNZHYMGGD-UHFFFAOYSA-N
XLogP2.83
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-2-carboxamide
CID 167853866
5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide
CID 167848596
2-(4-chlorophenyl)-2-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
CID 167763166
4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide
CID 167979449
1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide
CID 167761941
3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
CID 167751555
3-cyclopentyloxy-2,2-dimethyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
CID 167802272
1-butyl-5-chloro-N-(2,2-diphenylpropyl)-3-methylpyrazole-4-carboxamide
CID 24517487
1-butyl-5-chloro-3-methyl-N-(3-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 9071947
1-butyl-5-chloro-N-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 9209718
N-(2-chloropropyl)-1-methylpyrazole-4-sulfonamide
CID 65033783
1-butyl-5-chloro-3-methyl-N-(3-methylphenyl)pyrazole-4-carboxamide
CID 9038891

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide (CID 167885432) is 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide is CCCCn1nc(C)c(C(=O)NC(CNS(=O)(=O)c2cnn(C)c2)c2ccccc2)c1Cl.
What is the InChIKey of 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide?
The InChIKey is BIIMETNZHYMGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O3S/c1-4-5-11-28-20(22)19(15(2)26-28)21(29)25-18(16-9-7-6-8-10-16)13-24-32(30,31)17-12-23-27(3)14-17/h6-10,12,14,18,24H,4-5,11,13H2,1-3H3,(H,25,29).
What are the key properties of 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide?
1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide has a molecular weight of 479.01 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 167885432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).