cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C13H18ClN3O3 — CID 51699124

IUPACcis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H18ClN3O3/c14-9-7-16-17(8-9)6-5-15-12(18)10-3-1-2-4-11(10)13(19)20/h7-8,10-11H,1-6H2,(H,15,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyRZOZIYGHXHPZKD-MNOVXSKESA-N
MW299.76 g/mol
LogP1.54
Rot. Bonds5

About cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 51699124) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID51699124
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Namecis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H18ClN3O3/c14-9-7-16-17(8-9)6-5-15-12(18)10-3-1-2-4-11(10)13(19)20/h7-8,10-11H,1-6H2,(H,15,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyRZOZIYGHXHPZKD-MNOVXSKESA-N
XLogP1.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 51699055
cis-(1R,2S)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 51698986
cis-(1S,2R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 51698983
cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 39854491
2-(2-pyrazol-1-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978578
cis-(1R,3S)-3-amino-N-[2-(4-chloropyrazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 133120673
(3R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 97136827
N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropanecarboxamide
CID 19330222
2-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283543
2-(4-chlorophenyl)-N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19330296
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
3-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283459

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 51699124) is cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCn1cc(Cl)cn1.
What is the InChIKey of cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RZOZIYGHXHPZKD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18ClN3O3/c14-9-7-16-17(8-9)6-5-15-12(18)10-3-1-2-4-11(10)13(19)20/h7-8,10-11H,1-6H2,(H,15,18)(H,19,20)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 299.76 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 51699124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).