[4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate

C18H20ClN3O3 — CID 59516109

IUPAC[4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2ncc(C(=O)NC3CCCCC3)c2Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-12(23)25-15-9-7-14(8-10-15)22-17(19)16(11-20-22)18(24)21-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,21,24)
InChIKeyCWEFZVHMHQKNBL-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.51
Rot. Bonds4

About [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate

[4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate (PubChem CID 59516109) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate
PubChem CID59516109
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name[4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2ncc(C(=O)NC3CCCCC3)c2Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-12(23)25-15-9-7-14(8-10-15)22-17(19)16(11-20-22)18(24)21-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,21,24)
InChIKeyCWEFZVHMHQKNBL-UHFFFAOYSA-N
XLogP3.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-cyclohexyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 58433770
1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide
CID 31942281
4-chloro-N-cycloheptyl-1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626984
N-cyclohexyl-1-(4-methylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20918586
5-amino-N-cyclohexyl-1-[4-(methylperoxymethyl)phenyl]pyrazole-4-carboxamide
CID 88902817
methyl 2-[4-[4-(cyclohexylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]phenyl]acetate
CID 59516070
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 46454828
2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
CID 6458239
4,5-dichloro-1-N,2-N-dicyclohexylbenzene-1,2-dicarboxamide
CID 23880547
N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(4-methylphenyl)pyrazole-4-carboxamide
CID 25186509
5-chloro-1-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 115044845
4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229971

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate?
The IUPAC name of [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate (CID 59516109) is [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate?
The canonical SMILES for [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate is CC(=O)Oc1ccc(-n2ncc(C(=O)NC3CCCCC3)c2Cl)cc1.
What is the InChIKey of [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate?
The InChIKey is CWEFZVHMHQKNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12(23)25-15-9-7-14(8-10-15)22-17(19)16(11-20-22)18(24)21-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,21,24).
What are the key properties of [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate?
[4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate has a molecular weight of 361.83 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-4-(cyclohexylcarbamoyl)pyrazol-1-yl]phenyl] acetate is sourced from PubChem (CID 59516109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).