2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide

C25H34N4O3 — CID 166871515

IUPAC2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C)C(=O)Nc2ccc(C3CCOCC3)cc2)CC1
InChIInChI=1S/C25H34N4O3/c1-17-3-5-20(6-4-17)23(28-24(30)22-11-14-26-29(22)2)25(31)27-21-9-7-18(8-10-21)19-12-15-32-16-13-19/h7-11,14,17,19-20,23H,3-6,12-13,15-16H2,1-2H3,(H,27,31)(H,28,30)/t17?,20?,23-/m0/s1
InChIKeyMKJDXCQRSJSATR-MLFGXNJISA-N
MW438.57 g/mol
LogP3.88
Rot. Bonds6

About 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide

2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 166871515) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID166871515
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C)C(=O)Nc2ccc(C3CCOCC3)cc2)CC1
InChIInChI=1S/C25H34N4O3/c1-17-3-5-20(6-4-17)23(28-24(30)22-11-14-26-29(22)2)25(31)27-21-9-7-18(8-10-21)19-12-15-32-16-13-19/h7-11,14,17,19-20,23H,3-6,12-13,15-16H2,1-2H3,(H,27,31)(H,28,30)/t17?,20?,23-/m0/s1
InChIKeyMKJDXCQRSJSATR-MLFGXNJISA-N
XLogP3.88
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide (CID 166871515) is 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide is CC1CCC([C@H](NC(=O)c2ccnn2C)C(=O)Nc2ccc(C3CCOCC3)cc2)CC1.
What is the InChIKey of 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is MKJDXCQRSJSATR-MLFGXNJISA-N. The full InChI is InChI=1S/C25H34N4O3/c1-17-3-5-20(6-4-17)23(28-24(30)22-11-14-26-29(22)2)25(31)27-21-9-7-18(8-10-21)19-12-15-32-16-13-19/h7-11,14,17,19-20,23H,3-6,12-13,15-16H2,1-2H3,(H,27,31)(H,28,30)/t17?,20?,23-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 166871515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).