[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C23H31N3O3 — CID 8986662

IUPAC[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N3CCCCCC3)c2C)cc1
InChIInChI=1S/C23H31N3O3/c1-16-9-11-20(12-10-16)15-26-18(3)21(17(2)24-26)23(28)29-19(4)22(27)25-13-7-5-6-8-14-25/h9-12,19H,5-8,13-15H2,1-4H3/t19-/m1/s1
InChIKeyZBGCUSHYHJWKPI-LJQANCHMSA-N
MW397.52 g/mol
LogP3.80
Rot. Bonds5

About [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 8986662) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID8986662
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N3CCCCCC3)c2C)cc1
InChIInChI=1S/C23H31N3O3/c1-16-9-11-20(12-10-16)15-26-18(3)21(17(2)24-26)23(28)29-19(4)22(27)25-13-7-5-6-8-14-25/h9-12,19H,5-8,13-15H2,1-4H3/t19-/m1/s1
InChIKeyZBGCUSHYHJWKPI-LJQANCHMSA-N
XLogP3.80
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600570
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986634
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986693
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986676
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-piperidin-1-ylpyrazole-4-carboxamide
CID 9271721
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690750
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8986621
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600575
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8987952
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 26009162
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600573
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 86776364

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 8986662) is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)O[C@H](C)C(=O)N3CCCCCC3)c2C)cc1.
What is the InChIKey of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is ZBGCUSHYHJWKPI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16-9-11-20(12-10-16)15-26-18(3)21(17(2)24-26)23(28)29-19(4)22(27)25-13-7-5-6-8-14-25/h9-12,19H,5-8,13-15H2,1-4H3/t19-/m1/s1.
What are the key properties of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 8986662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).