1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H24N4O — CID 139465232

IUPAC1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc3ccncc3c2-c2ccc(-c3cccc(C)c3)cc2)C1
InChIInChI=1S/C26H24N4O/c1-3-25(31)29-14-12-22(17-29)30-26(23-16-27-13-11-24(23)28-30)20-9-7-19(8-10-20)21-6-4-5-18(2)15-21/h3-11,13,15-16,22H,1,12,14,17H2,2H3/t22-/m1/s1
InChIKeyJVQGJNGKZNNATK-JOCHJYFZSA-N
MW408.51 g/mol
LogP5.03
Rot. Bonds4

About 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139465232) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID139465232
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc3ccncc3c2-c2ccc(-c3cccc(C)c3)cc2)C1
InChIInChI=1S/C26H24N4O/c1-3-25(31)29-14-12-22(17-29)30-26(23-16-27-13-11-24(23)28-30)20-9-7-19(8-10-20)21-6-4-5-18(2)15-21/h3-11,13,15-16,22H,1,12,14,17H2,2H3/t22-/m1/s1
InChIKeyJVQGJNGKZNNATK-JOCHJYFZSA-N
XLogP5.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139465232) is 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc3ccncc3c2-c2ccc(-c3cccc(C)c3)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JVQGJNGKZNNATK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24N4O/c1-3-25(31)29-14-12-22(17-29)30-26(23-16-27-13-11-24(23)28-30)20-9-7-19(8-10-20)21-6-4-5-18(2)15-21/h3-11,13,15-16,22H,1,12,14,17H2,2H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 408.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).