1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H18N4O3 — CID 154865268

IUPAC1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccn(Cc3ccncc3)n2)CC=CCC1
InChIInChI=1S/C17H18N4O3/c22-15(17(16(23)24)7-2-1-3-8-17)19-14-6-11-21(20-14)12-13-4-9-18-10-5-13/h1-2,4-6,9-11H,3,7-8,12H2,(H,23,24)(H,19,20,22)
InChIKeyWYFQUZMLBFYOJF-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.08
Rot. Bonds5

About 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 154865268) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID154865268
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccn(Cc3ccncc3)n2)CC=CCC1
InChIInChI=1S/C17H18N4O3/c22-15(17(16(23)24)7-2-1-3-8-17)19-14-6-11-21(20-14)12-13-4-9-18-10-5-13/h1-2,4-6,9-11H,3,7-8,12H2,(H,23,24)(H,19,20,22)
InChIKeyWYFQUZMLBFYOJF-UHFFFAOYSA-N
XLogP2.08
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride
CID 120940634
4-amino-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]butanamide
CID 119871291
1-hydroxy-N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]cyclopentane-1-carboxamide
CID 110924173
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 166209972
1-[(2-phenylcyclopropyl)methyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 75422962
2-cyclopentyloxy-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]butanamide
CID 56789307
N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 119871296
N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 51101500
1-(2,5-dichlorophenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 51130131
1-(4-methylsulfanylphenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 99836283
N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]piperidine-3-carboxamide;dihydrochloride
CID 119871238
N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2H-benzotriazole-5-carboxamide
CID 51101879

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 154865268) is 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1(C(=O)Nc2ccn(Cc3ccncc3)n2)CC=CCC1.
What is the InChIKey of 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WYFQUZMLBFYOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-15(17(16(23)24)7-2-1-3-8-17)19-14-6-11-21(20-14)12-13-4-9-18-10-5-13/h1-2,4-6,9-11H,3,7-8,12H2,(H,23,24)(H,19,20,22).
What are the key properties of 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(pyridin-4-ylmethyl)pyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 154865268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).