5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid

C15H12N4O2 — CID 175112970

IUPAC5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1ccc(C2=CC=CN=CN2)cc1
InChIInChI=1S/C15H12N4O2/c20-15(21)12-8-18-19-14(12)11-5-3-10(4-6-11)13-2-1-7-16-9-17-13/h1-9H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyOOZRCYBESKFSDH-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.26
Rot. Bonds3

About 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid

5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 175112970) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid
PubChem CID175112970
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1ccc(C2=CC=CN=CN2)cc1
InChIInChI=1S/C15H12N4O2/c20-15(21)12-8-18-19-14(12)11-5-3-10(4-6-11)13-2-1-7-16-9-17-13/h1-9H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyOOZRCYBESKFSDH-UHFFFAOYSA-N
XLogP2.26
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid (CID 175112970) is 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1-c1ccc(C2=CC=CN=CN2)cc1.
What is the InChIKey of 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is OOZRCYBESKFSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c20-15(21)12-8-18-19-14(12)11-5-3-10(4-6-11)13-2-1-7-16-9-17-13/h1-9H,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid?
5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 280.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-1,3-diazepin-7-yl)phenyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 175112970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).