trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C15H23N3O3 — CID 1257860

IUPACtrans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCn1ncc(CNC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C
InChIInChI=1S/C15H23N3O3/c1-3-18-10(2)11(9-17-18)8-16-14(19)12-6-4-5-7-13(12)15(20)21/h9,12-13H,3-8H2,1-2H3,(H,16,19)(H,20,21)/t12-,13-/m1/s1
InChIKeyLNPCAYHRSHFACD-CHWSQXEVSA-N
MW293.37 g/mol
LogP1.72
Rot. Bonds5

About trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1257860) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1257860
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nametrans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCn1ncc(CNC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C
InChIInChI=1S/C15H23N3O3/c1-3-18-10(2)11(9-17-18)8-16-14(19)12-6-4-5-7-13(12)15(20)21/h9,12-13H,3-8H2,1-2H3,(H,16,19)(H,20,21)/t12-,13-/m1/s1
InChIKeyLNPCAYHRSHFACD-CHWSQXEVSA-N
XLogP1.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 1257860) is trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is CCn1ncc(CNC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C.
What is the InChIKey of trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LNPCAYHRSHFACD-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-18-10(2)11(9-17-18)8-16-14(19)12-6-4-5-7-13(12)15(20)21/h9,12-13H,3-8H2,1-2H3,(H,16,19)(H,20,21)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1257860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).