1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide

C23H32N4O2 — CID 55868766

IUPAC1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)c1
InChIInChI=1S/C23H32N4O2/c1-6-15(2)21(28)25-18-9-7-8-16(12-18)14-24-22(29)19-13-20(17-10-11-17)27(26-19)23(3,4)5/h7-9,12-13,15,17H,6,10-11,14H2,1-5H3,(H,24,29)(H,25,28)
InChIKeyCFGMPYYTGKZWGY-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.43
Rot. Bonds7

About 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide

1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 55868766) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID55868766
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)c1
InChIInChI=1S/C23H32N4O2/c1-6-15(2)21(28)25-18-9-7-8-16(12-18)14-24-22(29)19-13-20(17-10-11-17)27(26-19)23(3,4)5/h7-9,12-13,15,17H,6,10-11,14H2,1-5H3,(H,24,29)(H,25,28)
InChIKeyCFGMPYYTGKZWGY-UHFFFAOYSA-N
XLogP4.43
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[3-(2-methylbutanoylamino)phenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119181695
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
N-(3-aminobutyl)-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide;hydrochloride
CID 119495118
N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119716873
3,5-dichloro-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55749646
N-[3-[[[(2R)-2-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 30291694
1-tert-butyl-5-cyclopropyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrazole-3-carboxamide
CID 111436087
1-tert-butyl-5-cyclopropyl-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]pyrazole-3-carboxamide
CID 55876153
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55749353
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide (CID 55868766) is 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide is CCC(C)C(=O)Nc1cccc(CNC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)c1.
What is the InChIKey of 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is CFGMPYYTGKZWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-6-15(2)21(28)25-18-9-7-8-16(12-18)14-24-22(29)19-13-20(17-10-11-17)27(26-19)23(3,4)5/h7-9,12-13,15,17H,6,10-11,14H2,1-5H3,(H,24,29)(H,25,28).
What are the key properties of 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide?
1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-cyclopropyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 55868766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).