1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid

C12H17N3O3 — CID 138033225

IUPAC1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cn[nH]c2)CCCCCC1
InChIInChI=1S/C12H17N3O3/c16-10(15-9-7-13-14-8-9)12(11(17)18)5-3-1-2-4-6-12/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyPLGGWDXALHYRCM-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.77
Rot. Bonds3

About 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid

1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid (PubChem CID 138033225) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid
PubChem CID138033225
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cn[nH]c2)CCCCCC1
InChIInChI=1S/C12H17N3O3/c16-10(15-9-7-13-14-8-9)12(11(17)18)5-3-1-2-4-6-12/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyPLGGWDXALHYRCM-UHFFFAOYSA-N
XLogP1.77
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-pyrazol-4-ylcarbamoylamino)cyclohexane-1-carboxylic acid
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1-(aminomethyl)-N-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
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2-(1-hydroxycyclopentyl)-N-(1H-pyrazol-4-yl)acetamide
CID 111430521
1H-pyrazol-4-ylcarbamic acid
CID 66846920
1H-pyrazol-4-ylcarbamic acid
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3-methyl-N-(1H-pyrazol-4-yl)piperidine-3-carboxamide;hydrochloride
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2-oxo-2-(1H-pyrazol-4-ylamino)acetic acid
CID 43540349
1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 107589533
3-propyl-N-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 63138545

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid (CID 138033225) is 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2cn[nH]c2)CCCCCC1.
What is the InChIKey of 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid?
The InChIKey is PLGGWDXALHYRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-10(15-9-7-13-14-8-9)12(11(17)18)5-3-1-2-4-6-12/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid?
1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylcarbamoyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 138033225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).