3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide

C23H30ClN7O — CID 123645226

IUPAC3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide
SMILESCC(C)C/N=C(\NC(=O)c1cc(C(C)(C)C)nn1C)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C23H30ClN7O/c1-14(2)13-25-22(27-21(32)18-12-19(23(3,4)5)30-31(18)6)26-20-11-17(28-29-20)15-7-9-16(24)10-8-15/h7-12,14H,13H2,1-6H3,(H3,25,26,27,28,29,32)
InChIKeyIFFJRXGIOWNAHT-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.61
Rot. Bonds5

About 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide (PubChem CID 123645226) has the molecular formula C23H30ClN7O and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide
PubChem CID123645226
Molecular FormulaC23H30ClN7O
Molecular Weight455.99 g/mol
Exact Mass455.22
IUPAC Name3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide
SMILESCC(C)C/N=C(\NC(=O)c1cc(C(C)(C)C)nn1C)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C23H30ClN7O/c1-14(2)13-25-22(27-21(32)18-12-19(23(3,4)5)30-31(18)6)26-20-11-17(28-29-20)15-7-9-16(24)10-8-15/h7-12,14H,13H2,1-6H3,(H3,25,26,27,28,29,32)
InChIKeyIFFJRXGIOWNAHT-UHFFFAOYSA-N
XLogP4.61
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-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-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide
CID 123356127
5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 161139288
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
CID 25260346
2,4-dichloro-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]benzamide
CID 5348678
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
3-tert-butyl-N-(2,4-dimethylpentyl)-1-methylpyrazole-5-carboxamide
CID 166375628
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-2-methylbenzamide
CID 855627
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
1-(4-chlorophenyl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methylpyrazole-4-carboxamide
CID 2738780
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide (CID 123645226) is 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide is CC(C)C/N=C(\NC(=O)c1cc(C(C)(C)C)nn1C)Nc1cc(-c2ccc(Cl)cc2)[nH]n1.
What is the InChIKey of 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is IFFJRXGIOWNAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O/c1-14(2)13-25-22(27-21(32)18-12-19(23(3,4)5)30-31(18)6)26-20-11-17(28-29-20)15-7-9-16(24)10-8-15/h7-12,14H,13H2,1-6H3,(H3,25,26,27,28,29,32).
What are the key properties of 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 123645226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).