(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C11H12ClN3O3 — CID 971481

IUPAC(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1ccn[nH]1)[C@H]1CC(Cl)=CC[C@H]1C(=O)O
InChIInChI=1S/C11H12ClN3O3/c12-6-1-2-7(11(17)18)8(5-6)10(16)14-9-3-4-13-15-9/h1,3-4,7-8H,2,5H2,(H,17,18)(H2,13,14,15,16)/t7-,8+/m1/s1
InChIKeyIHNUDDWKNLWZCH-SFYZADRCSA-N
MW269.69 g/mol
LogP1.58
Rot. Bonds3

About (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 971481) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID971481
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1ccn[nH]1)[C@H]1CC(Cl)=CC[C@H]1C(=O)O
InChIInChI=1S/C11H12ClN3O3/c12-6-1-2-7(11(17)18)8(5-6)10(16)14-9-3-4-13-15-9/h1,3-4,7-8H,2,5H2,(H,17,18)(H2,13,14,15,16)/t7-,8+/m1/s1
InChIKeyIHNUDDWKNLWZCH-SFYZADRCSA-N
XLogP1.58
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6R)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 971482
(1R,6S)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802341
(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802344
(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 801233
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
CID 969772
2-methyl-N-(1H-pyrazol-5-yl)oxolane-3-carboxamide
CID 79759186
N-(1H-pyrazol-5-yl)cyclooctanecarboxamide
CID 65023446
N-(1H-pyrazol-5-yl)cycloheptanecarboxamide
CID 60616368
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
(1R,6R)-4-chloro-6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802893
(1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7376061
(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6936851

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 971481) is (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(Nc1ccn[nH]1)[C@H]1CC(Cl)=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IHNUDDWKNLWZCH-SFYZADRCSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c12-6-1-2-7(11(17)18)8(5-6)10(16)14-9-3-4-13-15-9/h1,3-4,7-8H,2,5H2,(H,17,18)(H2,13,14,15,16)/t7-,8+/m1/s1.
What are the key properties of (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 269.69 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 971481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).