3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide

C30H30ClN5O2 — CID 58089046

IUPAC3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(CNCCc3cccc(Cl)c3)c2)c1N
InChIInChI=1S/C30H30ClN5O2/c1-19-8-9-23(30(38)35-25-10-11-25)16-27(19)36-29(32)26(18-34-36)28(37)22-6-2-5-21(14-22)17-33-13-12-20-4-3-7-24(31)15-20/h2-9,14-16,18,25,33H,10-13,17,32H2,1H3,(H,35,38)
InChIKeyRXPMDLIAHNWJJT-UHFFFAOYSA-N
MW528.06 g/mol
LogP4.87
Rot. Bonds10

About 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide

3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 58089046) has the molecular formula C30H30ClN5O2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID58089046
Molecular FormulaC30H30ClN5O2
Molecular Weight528.06 g/mol
Exact Mass527.21
IUPAC Name3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(CNCCc3cccc(Cl)c3)c2)c1N
InChIInChI=1S/C30H30ClN5O2/c1-19-8-9-23(30(38)35-25-10-11-25)16-27(19)36-29(32)26(18-34-36)28(37)22-6-2-5-21(14-22)17-33-13-12-20-4-3-7-24(31)15-20/h2-9,14-16,18,25,33H,10-13,17,32H2,1H3,(H,35,38)
InChIKeyRXPMDLIAHNWJJT-UHFFFAOYSA-N
XLogP4.87
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.06
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-amino-4-(3-chlorobenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11440828
3-[5-amino-4-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11192362
bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine
CID 157110865
3-[5-amino-4-(3-methoxy-4-methylbenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142992738
5-amino-N-(4-tert-butylcyclohexyl)-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carboxamide
CID 58089045
3-[5-amino-4-(4-methoxybenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11486097
3-[5-amino-4-(1H-indole-5-carbonyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142313385
3-[5-amino-4-(2,3-dihydro-1H-indole-5-carbonyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142313359
3-[5-amino-4-(1-methyl-3,4-dihydro-2H-quinoline-7-carbonyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142313318
3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 58089036
3-[5-amino-4-[3-[2-[bis(2-hydroxyethyl)amino]ethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide;3-[5-amino-4-[3-[2-(dimethylamino)ethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 87236368
3-[5-amino-4-[1-[2-(dimethylamino)ethyl]indazole-5-carbonyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142313371

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide (CID 58089046) is 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(CNCCc3cccc(Cl)c3)c2)c1N.
What is the InChIKey of 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is RXPMDLIAHNWJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O2/c1-19-8-9-23(30(38)35-25-10-11-25)16-27(19)36-29(32)26(18-34-36)28(37)22-6-2-5-21(14-22)17-33-13-12-20-4-3-7-24(31)15-20/h2-9,14-16,18,25,33H,10-13,17,32H2,1H3,(H,35,38).
What are the key properties of 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?
3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 528.06 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 58089046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).