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

C24H32N4O3 — CID 168846687

IUPAC2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
SMILESCC1CCC([C@@H](C(=O)Nc2ccc(C3CCOCC3)cc2)n2nccc2C(N)=O)CC1
InChIInChI=1S/C24H32N4O3/c1-16-2-4-19(5-3-16)22(28-21(23(25)29)10-13-26-28)24(30)27-20-8-6-17(7-9-20)18-11-14-31-15-12-18/h6-10,13,16,18-19,22H,2-5,11-12,14-15H2,1H3,(H2,25,29)(H,27,30)/t16?,19?,22-/m0/s1
InChIKeyGCZPGJPESXIDND-NZBFNNPHSA-N
MW424.55 g/mol
LogP3.88
Rot. Bonds6

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

2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 168846687) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID168846687
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
SMILESCC1CCC([C@@H](C(=O)Nc2ccc(C3CCOCC3)cc2)n2nccc2C(N)=O)CC1
InChIInChI=1S/C24H32N4O3/c1-16-2-4-19(5-3-16)22(28-21(23(25)29)10-13-26-28)24(30)27-20-8-6-17(7-9-20)18-11-14-31-15-12-18/h6-10,13,16,18-19,22H,2-5,11-12,14-15H2,1H3,(H2,25,29)(H,27,30)/t16?,19?,22-/m0/s1
InChIKeyGCZPGJPESXIDND-NZBFNNPHSA-N
XLogP3.88
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
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-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide (CID 168846687) is 2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide is CC1CCC([C@@H](C(=O)Nc2ccc(C3CCOCC3)cc2)n2nccc2C(N)=O)CC1.
What is the InChIKey of 2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is GCZPGJPESXIDND-NZBFNNPHSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16-2-4-19(5-3-16)22(28-21(23(25)29)10-13-26-28)24(30)27-20-8-6-17(7-9-20)18-11-14-31-15-12-18/h6-10,13,16,18-19,22H,2-5,11-12,14-15H2,1H3,(H2,25,29)(H,27,30)/t16?,19?,22-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide?
2-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 424.55 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-[(1S)-1-(4-methylcyclohexyl)-2-[4-(oxan-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 168846687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).