[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C22H29N3O3 — CID 7860879

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)NCC3CCCCC3)cc2)n1
InChIInChI=1S/C22H29N3O3/c1-15-13-16(2)25(24-15)20-11-9-19(10-12-20)22(27)28-17(3)21(26)23-14-18-7-5-4-6-8-18/h9-13,17-18H,4-8,14H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyPCDHUUULKMRWIV-KRWDZBQOSA-N
MW383.49 g/mol
LogP3.73
Rot. Bonds6

About [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 7860879) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID7860879
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)NCC3CCCCC3)cc2)n1
InChIInChI=1S/C22H29N3O3/c1-15-13-16(2)25(24-15)20-11-9-19(10-12-20)22(27)28-17(3)21(26)23-14-18-7-5-4-6-8-18/h9-13,17-18H,4-8,14H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyPCDHUUULKMRWIV-KRWDZBQOSA-N
XLogP3.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42974100
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964529
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55419042
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 8934571
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 42920958
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588534
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704026
1-cyclopropylprop-2-ynyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 102560813
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382268
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 40699579
N-(cyclohexylmethyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylpropanamide
CID 17444408

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 7860879) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)NCC3CCCCC3)cc2)n1.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is PCDHUUULKMRWIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15-13-16(2)25(24-15)20-11-9-19(10-12-20)22(27)28-17(3)21(26)23-14-18-7-5-4-6-8-18/h9-13,17-18H,4-8,14H2,1-3H3,(H,23,26)/t17-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 383.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 7860879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).