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

C22H29N3O3 — CID 25163623

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)NC1CCCCC1C
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)
InChIKeyKJOHSEZUARUWRS-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.73
Rot. Bonds5

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

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 25163623) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID25163623
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)NC1CCCCC1C
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)
InChIKeyKJOHSEZUARUWRS-UHFFFAOYSA-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

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Related Compounds

[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2116369
[2-(N-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3940515
[2-(2-Fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783799
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16279506
[2-(methylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2106191
[2-(4-Acetamidoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2551040
3,5-Dimethyl-1-phenyl-4-pyrazolecarboxylic acid [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5-pyrimidinyl]-2-oxoethyl] ester
CID 2999180
[1-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 3310419
[2-(1-Adamantylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4030276
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 4538195
[2-(2-Acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4828877
[2-[[3,5-Dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602261

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 25163623) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is KJOHSEZUARUWRS-UHFFFAOYSA-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).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[1-[(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 [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 25163623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).