1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine

C41H47ClN6O — CID 158549161

IUPAC1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(Cl)cc2)n(Cc2ccccc2)n1.CCNCCCCc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H22ClN3O.C20H25N3/c1-21(2,3)19-13-18(20(26)23-17-11-9-16(22)10-12-17)25(24-19)14-15-7-5-4-6-8-15;1-2-21-15-9-8-13-19-18-12-6-7-14-20(18)23(22-19)16-17-10-4-3-5-11-17/h4-13H,14H2,1-3H3,(H,23,26);3-7,10-12,14,21H,2,8-9,13,15-16H2,1H3
InChIKeyHPMPASFHQNPMFP-UHFFFAOYSA-N
MW675.32 g/mol
LogP9.15
Rot. Bonds12

About 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine

1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine (PubChem CID 158549161) has the molecular formula C41H47ClN6O and a molecular weight of 675.32 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine
PubChem CID158549161
Molecular FormulaC41H47ClN6O
Molecular Weight675.32 g/mol
Exact Mass674.35
IUPAC Name1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(Cl)cc2)n(Cc2ccccc2)n1.CCNCCCCc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H22ClN3O.C20H25N3/c1-21(2,3)19-13-18(20(26)23-17-11-9-16(22)10-12-17)25(24-19)14-15-7-5-4-6-8-15;1-2-21-15-9-8-13-19-18-12-6-7-14-20(18)23(22-19)16-17-10-4-3-5-11-17/h4-13H,14H2,1-3H3,(H,23,26);3-7,10-12,14,21H,2,8-9,13,15-16H2,1H3
InChIKeyHPMPASFHQNPMFP-UHFFFAOYSA-N
XLogP9.15
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.32
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide
CID 2744531
N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 56649047
1-benzyl-3-tert-butyl-N'-(3-chlorophenyl)pyrazole-5-carbohydrazide
CID 2812493
1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide
CID 54168180
1-[(4-chlorophenyl)methyl]-N-pyrimidin-5-ylindazole-3-carboxamide
CID 166984841
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
CID 70179935
2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid
CID 90450756
1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea
CID 87308855
3-(1-benzylindazol-3-yl)propanal
CID 167222160
N-[(3-acetamidophenyl)methyl]-1-[(4-chlorophenyl)methyl]indazole-3-carboxamide
CID 166984855
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)pyrazole-5-carboxamide
CID 71501079
2-[1-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)phenyl]methyl]indazol-3-yl]acetic acid
CID 71571942

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine?
The IUPAC name of 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine (CID 158549161) is 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine is CC(C)(C)c1cc(C(=O)Nc2ccc(Cl)cc2)n(Cc2ccccc2)n1.CCNCCCCc1nn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine?
The InChIKey is HPMPASFHQNPMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O.C20H25N3/c1-21(2,3)19-13-18(20(26)23-17-11-9-16(22)10-12-17)25(24-19)14-15-7-5-4-6-8-15;1-2-21-15-9-8-13-19-18-12-6-7-14-20(18)23(22-19)16-17-10-4-3-5-11-17/h4-13H,14H2,1-3H3,(H,23,26);3-7,10-12,14,21H,2,8-9,13,15-16H2,1H3.
What are the key properties of 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine?
1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine has a molecular weight of 675.32 g/mol, XLogP of 9.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine is sourced from PubChem (CID 158549161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).