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

C25H32N6O2 — CID 156779403

IUPACN-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C25H32N6O2/c1-16-23(17(2)30-29-16)19-9-11-20(12-10-19)27-24(32)21(15-18-7-5-4-6-8-18)28-25(33)22-13-14-26-31(22)3/h9-14,18,21H,4-8,15H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)/t21-/m0/s1
InChIKeyMHJHJYASUHBBRA-NRFANRHFSA-N
MW448.57 g/mol
LogP4.13
Rot. Bonds7

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

N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 156779403) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID156779403
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC NameN-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C25H32N6O2/c1-16-23(17(2)30-29-16)19-9-11-20(12-10-19)27-24(32)21(15-18-7-5-4-6-8-18)28-25(33)22-13-14-26-31(22)3/h9-14,18,21H,4-8,15H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)/t21-/m0/s1
InChIKeyMHJHJYASUHBBRA-NRFANRHFSA-N
XLogP4.13
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 156779403) is N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccnn2C)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is MHJHJYASUHBBRA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16-23(17(2)30-29-16)19-9-11-20(12-10-19)27-24(32)21(15-18-7-5-4-6-8-18)28-25(33)22-13-14-26-31(22)3/h9-14,18,21H,4-8,15H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 156779403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).