1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid

C9H12N2O2 — CID 655343

IUPAC1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C9H12N2O2/c12-9(13)8-6-4-2-1-3-5-7(6)10-11-8/h1-5H2,(H,10,11)(H,12,13)
InChIKeyNFNLJMOKEMQHAB-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.38
Rot. Bonds1

About 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid

1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid (PubChem CID 655343) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid
PubChem CID655343
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C9H12N2O2/c12-9(13)8-6-4-2-1-3-5-7(6)10-11-8/h1-5H2,(H,10,11)(H,12,13)
InChIKeyNFNLJMOKEMQHAB-UHFFFAOYSA-N
XLogP1.38
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 49763030
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1,4,5,6-Tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid
CID 776416
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CID 44441302
8,9-Diazatricyclo[4.3.0.0(2)]nona-1(6),7-diene-7-carboxylic acid
CID 11607970
5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 3240332
5-butyl-4-fluoro-1H-pyrazole-3-carboxylic Acid
CID 10197980
5-cyclopropyl-4-fluoro-1H-pyrazole-3-carboxylic acid
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CID 44433526

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid (CID 655343) is 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c2c1CCCCC2.
What is the InChIKey of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid?
The InChIKey is NFNLJMOKEMQHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-9(13)8-6-4-2-1-3-5-7(6)10-11-8/h1-5H2,(H,10,11)(H,12,13).
What are the key properties of 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid?
1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 655343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).