7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

C32H30N8O3 — CID 135740057

IUPAC7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIInChI=1S/C32H30N8O3/c33-29(41)27-26-14-17-39(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-38-15-3-4-16-38)31(42)28(26)40(37-27)24-8-5-7-21(18-24)30-34-32(43)36-35-30/h1-2,5-13,18H,3-4,14-17,19H2,(H2,33,41)(H2,34,35,36,43)
InChIKeyBDKLFZCQLLSCKU-UHFFFAOYSA-N
MW574.65 g/mol
LogP3.52
Rot. Bonds7

About 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 135740057) has the molecular formula C32H30N8O3 and a molecular weight of 574.65 g/mol. Its IUPAC name is 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID135740057
Molecular FormulaC32H30N8O3
Molecular Weight574.65 g/mol
Exact Mass574.24
IUPAC Name7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIInChI=1S/C32H30N8O3/c33-29(41)27-26-14-17-39(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-38-15-3-4-16-38)31(42)28(26)40(37-27)24-8-5-7-21(18-24)30-34-32(43)36-35-30/h1-2,5-13,18H,3-4,14-17,19H2,(H2,33,41)(H2,34,35,36,43)
InChIKeyBDKLFZCQLLSCKU-UHFFFAOYSA-N
XLogP3.52
TPSA146.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?
The IUPAC name of 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide (CID 135740057) is 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?
The canonical SMILES for 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide is NC(=O)c1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O.
What is the InChIKey of 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is BDKLFZCQLLSCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O3/c33-29(41)27-26-14-17-39(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-38-15-3-4-16-38)31(42)28(26)40(37-27)24-8-5-7-21(18-24)30-34-32(43)36-35-30/h1-2,5-13,18H,3-4,14-17,19H2,(H2,33,41)(H2,34,35,36,43).
What are the key properties of 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?
7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 574.65 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 135740057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).