[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C22H29N3O3 — CID 11929976

IUPAC[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H29N3O3/c1-14-10-8-9-13-19(14)23-21(26)17(4)28-22(27)20-15(2)24-25(16(20)3)18-11-6-5-7-12-18/h5-7,11-12,14,17,19H,8-10,13H2,1-4H3,(H,23,26)/t14-,17+,19+/m0/s1
InChIKeyKJOHSEZUARUWRS-POZUXBRTSA-N
MW383.49 g/mol
LogP3.73
Rot. Bonds5

About [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 11929976) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID11929976
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H29N3O3/c1-14-10-8-9-13-19(14)23-21(26)17(4)28-22(27)20-15(2)24-25(16(20)3)18-11-6-5-7-12-18/h5-7,11-12,14,17,19H,8-10,13H2,1-4H3,(H,23,26)/t14-,17+,19+/m0/s1
InChIKeyKJOHSEZUARUWRS-POZUXBRTSA-N
XLogP3.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557147
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557154
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8880607
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9272967
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 11907963
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 98766851
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881923
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557518
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881800
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 11923260

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 11929976) is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is KJOHSEZUARUWRS-POZUXBRTSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-14-10-8-9-13-19(14)23-21(26)17(4)28-22(27)20-15(2)24-25(16(20)3)18-11-6-5-7-12-18/h5-7,11-12,14,17,19H,8-10,13H2,1-4H3,(H,23,26)/t14-,17+,19+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 11929976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).