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

C15H23N3O3 — CID 1257858

IUPACcis-(1R,2S)-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+/m0/s1
InChIKeyLNPCAYHRSHFACD-QWHCGFSZSA-N
MW293.37 g/mol
LogP1.72
Rot. Bonds5

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

cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1257858) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1257858
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namecis-(1R,2S)-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+/m0/s1
InChIKeyLNPCAYHRSHFACD-QWHCGFSZSA-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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Related Compounds

2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 115886751
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]butanamide
CID 19290534
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 106032423
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 91782128
2-[(3-ethyl-2-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 82732011
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
trans-(1S,2S)-2-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51425381
4-chloro-1-ethyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19477226
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526458
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19290411

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 1257858) is cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-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 cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LNPCAYHRSHFACD-QWHCGFSZSA-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+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-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 cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1257858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).