1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C21H22N4O3 — CID 56712126

IUPAC1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1ccc[nH]1)CC2
InChIInChI=1S/C21H22N4O3/c26-20(17-9-4-11-22-17)24-13-10-18-16(14-24)19(21(27)28)23-25(18)12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9,11,22H,5,8,10,12-14H2,(H,27,28)
InChIKeyKIAVBMHEAHFDCO-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.74
Rot. Bonds6

About 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 56712126) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID56712126
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1ccc[nH]1)CC2
InChIInChI=1S/C21H22N4O3/c26-20(17-9-4-11-22-17)24-13-10-18-16(14-24)19(21(27)28)23-25(18)12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9,11,22H,5,8,10,12-14H2,(H,27,28)
InChIKeyKIAVBMHEAHFDCO-UHFFFAOYSA-N
XLogP2.74
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 56712126) is 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is O=C(O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1ccc[nH]1)CC2.
What is the InChIKey of 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is KIAVBMHEAHFDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20(17-9-4-11-22-17)24-13-10-18-16(14-24)19(21(27)28)23-25(18)12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9,11,22H,5,8,10,12-14H2,(H,27,28).
What are the key properties of 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 56712126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).