[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate

C24H28N4O3 — CID 8998845

IUPAC[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C24H28N4O3/c1-17(22(29)27(2)24(16-25)13-7-4-8-14-24)31-23(30)21-15-20(18-11-12-18)26-28(21)19-9-5-3-6-10-19/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3/t17-/m0/s1
InChIKeyGKODTIDZCLCQNB-KRWDZBQOSA-N
MW420.51 g/mol
LogP3.98
Rot. Bonds6

About [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate

[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate (PubChem CID 8998845) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
PubChem CID8998845
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C24H28N4O3/c1-17(22(29)27(2)24(16-25)13-7-4-8-14-24)31-23(30)21-15-20(18-11-12-18)26-28(21)19-9-5-3-6-10-19/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3/t17-/m0/s1
InChIKeyGKODTIDZCLCQNB-KRWDZBQOSA-N
XLogP3.98
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998846
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998890
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307902
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998852
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998870
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998883
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998844
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250117
(4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 16556848
methyl 4-[[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)-methylamino]methyl]benzoate
CID 37416253
(4-fluorophenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 16557038
(3-cyclopropyl-1-phenylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 9437858

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate (CID 8998845) is [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate is C[C@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The InChIKey is GKODTIDZCLCQNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(22(29)27(2)24(16-25)13-7-4-8-14-24)31-23(30)21-15-20(18-11-12-18)26-28(21)19-9-5-3-6-10-19/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 8998845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).