3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide

C25H28ClN5O2 — CID 155946730

IUPAC3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide
SMILESCC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)c1cn(C)nc1-c1ccccc1Cl
InChIInChI=1S/C25H28ClN5O2/c1-17(14-23(32)28-18-8-7-9-19(15-18)31-12-5-6-13-31)27-25(33)21-16-30(2)29-24(21)20-10-3-4-11-22(20)26/h3-4,7-11,15-17H,5-6,12-14H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyMNHJQEJPEJOUQM-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.49
Rot. Bonds7

About 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide

3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide (PubChem CID 155946730) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide
PubChem CID155946730
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide
SMILESCC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)c1cn(C)nc1-c1ccccc1Cl
InChIInChI=1S/C25H28ClN5O2/c1-17(14-23(32)28-18-8-7-9-19(15-18)31-12-5-6-13-31)27-25(33)21-16-30(2)29-24(21)20-10-3-4-11-22(20)26/h3-4,7-11,15-17H,5-6,12-14H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyMNHJQEJPEJOUQM-UHFFFAOYSA-N
XLogP4.49
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide;dihydrochloride
CID 120645944
3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride
CID 119872888
3-[(2-methylphenyl)methylamino]-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107329
6-[[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]amino]pyridine-2-carboxylic acid
CID 122054475
1-amino-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119872902
3-(pyridin-4-ylmethylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107312
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 119221206
3-acetamido-3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 55876842
(2S,5R)-5-(aminomethyl)-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]oxolane-2-carboxamide
CID 120799612
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]benzamide
CID 51133364
4-methoxy-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]piperidine-4-carboxamide
CID 119872921
N-(2-amino-1-cyclopropylethyl)-3-(2-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 119617801

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide (CID 155946730) is 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide is CC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)c1cn(C)nc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide?
The InChIKey is MNHJQEJPEJOUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-17(14-23(32)28-18-8-7-9-19(15-18)31-12-5-6-13-31)27-25(33)21-16-30(2)29-24(21)20-10-3-4-11-22(20)26/h3-4,7-11,15-17H,5-6,12-14H2,1-2H3,(H,27,33)(H,28,32).
What are the key properties of 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide?
3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-methyl-N-[4-oxo-4-(3-pyrrolidin-1-ylanilino)butan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 155946730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).