N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide

C25H30N4O2 — CID 55948413

IUPACN-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCC(C)NC(=O)CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1C
InChIInChI=1S/C25H30N4O2/c1-5-19(4)27-23(30)13-14-26-25(31)22-16-29(20-9-7-6-8-10-20)28-24(22)21-12-11-17(2)15-18(21)3/h6-12,15-16,19H,5,13-14H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyCWRONKRIUIMNTH-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.19
Rot. Bonds8

About N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide

N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 55948413) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID55948413
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCC(C)NC(=O)CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1C
InChIInChI=1S/C25H30N4O2/c1-5-19(4)27-23(30)13-14-26-25(31)22-16-29(20-9-7-6-8-10-20)28-24(22)21-12-11-17(2)15-18(21)3/h6-12,15-16,19H,5,13-14H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyCWRONKRIUIMNTH-UHFFFAOYSA-N
XLogP4.19
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-1-phenylpyrazole-4-carboxamide
CID 29198559
methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate
CID 33234625
3-(2,4-dimethylphenyl)-N-(1-hydroxybutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 112772009
N-(2-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119629823
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 60558022
3-(2,4-dimethylphenyl)-N',1-diphenylpyrazole-4-carbohydrazide
CID 78774712
3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 55950805
3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55619283
3-(2,4-dimethylphenyl)-N'-(furan-2-carbonyl)-1-phenylpyrazole-4-carbohydrazide
CID 9366857
[2-(2-cyanoethylamino)-2-oxoethyl] 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7684964
N-[3-[2-(1,3-diphenylpyrazole-4-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylbenzamide
CID 34299490
3-(2,4-dimethylphenyl)-N-[3-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 112767352

Frequently Asked Questions

What is the IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide (CID 55948413) is N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide is CCC(C)NC(=O)CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1C.
What is the InChIKey of N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is CWRONKRIUIMNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-5-19(4)27-23(30)13-14-26-25(31)22-16-29(20-9-7-6-8-10-20)28-24(22)21-12-11-17(2)15-18(21)3/h6-12,15-16,19H,5,13-14H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide?
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55948413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).