cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C14H21N3O3 — CID 26871233

IUPACcis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H21N3O3/c1-9-10(8-17(2)16-9)7-15-13(18)11-5-3-4-6-12(11)14(19)20/h8,11-12H,3-7H2,1-2H3,(H,15,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyVFIPEVAHSQQNSC-NEPJUHHUSA-N
MW279.34 g/mol
LogP1.24
Rot. Bonds4

About cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 26871233) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID26871233
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namecis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H21N3O3/c1-9-10(8-17(2)16-9)7-15-13(18)11-5-3-4-6-12(11)14(19)20/h8,11-12H,3-7H2,1-2H3,(H,15,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyVFIPEVAHSQQNSC-NEPJUHHUSA-N
XLogP1.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 26871233) is cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is Cc1nn(C)cc1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VFIPEVAHSQQNSC-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-10(8-17(2)16-9)7-15-13(18)11-5-3-4-6-12(11)14(19)20/h8,11-12H,3-7H2,1-2H3,(H,15,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 26871233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).