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

C27H26N4O — CID 130248063

IUPAC1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(-c4cccc(C)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C27H26N4O/c1-3-26(32)30-15-5-8-23(18-30)31-25-13-14-28-17-24(25)27(29-31)21-11-9-20(10-12-21)22-7-4-6-19(2)16-22/h3-4,6-7,9-14,16-17,23H,1,5,8,15,18H2,2H3/t23-/m1/s1
InChIKeyRRNQJFJOFCGHRJ-HSZRJFAPSA-N
MW422.53 g/mol
LogP5.42
Rot. Bonds4

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

1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130248063) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130248063
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(-c4cccc(C)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C27H26N4O/c1-3-26(32)30-15-5-8-23(18-30)31-25-13-14-28-17-24(25)27(29-31)21-11-9-20(10-12-21)22-7-4-6-19(2)16-22/h3-4,6-7,9-14,16-17,23H,1,5,8,15,18H2,2H3/t23-/m1/s1
InChIKeyRRNQJFJOFCGHRJ-HSZRJFAPSA-N
XLogP5.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.42
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-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130248063) is 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-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-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(-c4cccc(C)c4)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RRNQJFJOFCGHRJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26N4O/c1-3-26(32)30-15-5-8-23(18-30)31-25-13-14-28-17-24(25)27(29-31)21-11-9-20(10-12-21)22-7-4-6-19(2)16-22/h3-4,6-7,9-14,16-17,23H,1,5,8,15,18H2,2H3/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(3-methylphenyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 422.53 g/mol, XLogP of 5.42, 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-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130248063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).