N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide

C21H29N5O3S — CID 78905603

IUPACN-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3C)c2)n[nH]1
InChIInChI=1S/C21H29N5O3S/c1-15(2)12-17-14-19(24-23-17)21(27)22-16-8-7-9-18(13-16)30(28,29)25-20-10-5-4-6-11-26(20)3/h7-9,13-15H,4-6,10-12H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyATRYYYSORDSJMG-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.45
Rot. Bonds6

About N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide

N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide (PubChem CID 78905603) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
PubChem CID78905603
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3C)c2)n[nH]1
InChIInChI=1S/C21H29N5O3S/c1-15(2)12-17-14-19(24-23-17)21(27)22-16-8-7-9-18(13-16)30(28,29)25-20-10-5-4-6-11-26(20)3/h7-9,13-15H,4-6,10-12H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyATRYYYSORDSJMG-UHFFFAOYSA-N
XLogP3.45
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 76867418
2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 55992434
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
N-(3-bromophenyl)-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 55741020
5-fluoro-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1H-indole-2-carboxamide
CID 76868188
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55992179

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide (CID 78905603) is N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide is CC(C)Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3C)c2)n[nH]1.
What is the InChIKey of N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The InChIKey is ATRYYYSORDSJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-15(2)12-17-14-19(24-23-17)21(27)22-16-8-7-9-18(13-16)30(28,29)25-20-10-5-4-6-11-26(20)3/h7-9,13-15H,4-6,10-12H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 78905603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).