(1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

C20H21ClN3O3- — CID 7028056

IUPAC(1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C20H22ClN3O3/c1-12-18(22-19(25)16-5-3-4-6-17(16)20(26)27)13(2)24(23-12)11-14-7-9-15(21)10-8-14/h3-4,7-10,16-17H,5-6,11H2,1-2H3,(H,22,25)(H,26,27)/p-1/t16-,17+/m1/s1
InChIKeyUSIUGWOPSFXAQY-SJORKVTESA-M
MW386.86 g/mol
LogP2.47
Rot. Bonds5

About (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7028056) has the molecular formula C20H21ClN3O3- and a molecular weight of 386.86 g/mol. Its IUPAC name is (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7028056
Molecular FormulaC20H21ClN3O3-
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name(1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C20H22ClN3O3/c1-12-18(22-19(25)16-5-3-4-6-17(16)20(26)27)13(2)24(23-12)11-14-7-9-15(21)10-8-14/h3-4,7-10,16-17H,5-6,11H2,1-2H3,(H,22,25)(H,26,27)/p-1/t16-,17+/m1/s1
InChIKeyUSIUGWOPSFXAQY-SJORKVTESA-M
XLogP2.47
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3446612
6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56725302
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopentanecarboxamide
CID 35278959
2-(4-chlorophenyl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclopropane-1-carboxamide
CID 19412143
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525717
4-chloro-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19479198
(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide
CID 35278647
1-(4-chlorophenyl)sulfonyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidine-4-carboxamide
CID 19341385
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 17088646
3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088711
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7028056) is (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is USIUGWOPSFXAQY-SJORKVTESA-M. The full InChI is InChI=1S/C20H22ClN3O3/c1-12-18(22-19(25)16-5-3-4-6-17(16)20(26)27)13(2)24(23-12)11-14-7-9-15(21)10-8-14/h3-4,7-10,16-17H,5-6,11H2,1-2H3,(H,22,25)(H,26,27)/p-1/t16-,17+/m1/s1.
What are the key properties of (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 386.86 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7028056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).