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N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C23H28N6O2 — CID 156779419

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CC2(C)C)cc1
InChIInChI=1S/C23H28N6O2/c1-13-19(14(2)28-27-13)15-6-8-16(9-7-15)25-22(31)20(17-12-23(17,3)4)26-21(30)18-10-11-24-29(18)5/h6-11,17,20H,12H2,1-5H3,(H,25,31)(H,26,30)(H,27,28)/t17?,20-/m0/s1
InChIKeyJRZFKELPWGBBQG-OZBJMMHXSA-N
MW420.52 g/mol
LogP3.21
Rot. Bonds6

About N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 156779419) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID156779419
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CC2(C)C)cc1
InChIInChI=1S/C23H28N6O2/c1-13-19(14(2)28-27-13)15-6-8-16(9-7-15)25-22(31)20(17-12-23(17,3)4)26-21(30)18-10-11-24-29(18)5/h6-11,17,20H,12H2,1-5H3,(H,25,31)(H,26,30)(H,27,28)/t17?,20-/m0/s1
InChIKeyJRZFKELPWGBBQG-OZBJMMHXSA-N
XLogP3.21
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 156779419) is N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CC2(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is JRZFKELPWGBBQG-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-13-19(14(2)28-27-13)15-6-8-16(9-7-15)25-22(31)20(17-12-23(17,3)4)26-21(30)18-10-11-24-29(18)5/h6-11,17,20H,12H2,1-5H3,(H,25,31)(H,26,30)(H,27,28)/t17?,20-/m0/s1.
What are the key properties of N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 156779419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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