6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H27N5O3 — CID 171521244

IUPAC6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2ccc(-c3cc(C#Cc4cc(OC)cc(OC)c4)cn4ncc(C#N)c34)cc2)CC1
InChIInChI=1S/C31H27N5O3/c1-4-30(37)35-13-11-34(12-14-35)26-9-7-24(8-10-26)29-17-23(21-36-31(29)25(19-32)20-33-36)6-5-22-15-27(38-2)18-28(16-22)39-3/h4,7-10,15-18,20-21H,1,11-14H2,2-3H3
InChIKeyNXXJCEVOBDTDHM-UHFFFAOYSA-N
MW517.59 g/mol
LogP4.12
Rot. Bonds5

About 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171521244) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID171521244
Molecular FormulaC31H27N5O3
Molecular Weight517.59 g/mol
Exact Mass517.21
IUPAC Name6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2ccc(-c3cc(C#Cc4cc(OC)cc(OC)c4)cn4ncc(C#N)c34)cc2)CC1
InChIInChI=1S/C31H27N5O3/c1-4-30(37)35-13-11-34(12-14-35)26-9-7-24(8-10-26)29-17-23(21-36-31(29)25(19-32)20-33-36)6-5-22-15-27(38-2)18-28(16-22)39-3/h4,7-10,15-18,20-21H,1,11-14H2,2-3H3
InChIKeyNXXJCEVOBDTDHM-UHFFFAOYSA-N
XLogP4.12
TPSA83.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3-cyanoazetidin-1-yl)-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171521049
6-(1-methyl-2-oxo-4-pyridinyl)-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171521275
6-[1-(2-methylpropyl)pyrazol-4-yl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171521166
6-methoxy-4-[6-[4-(2-methylprop-2-enoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 146668471
6-ethoxy-4-[6-[4-[3-(3-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 146667060
6-methoxy-4-[6-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134437008
6-methoxy-4-[6-[4-(3-methoxypyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134496351
[1-[4-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)phenyl]-4-formylpiperidin-4-yl]carbamic acid
CID 134496858
6-ethoxy-4-[6-[4-(2-methylbut-3-enoyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 146668378
4-methoxy-6-[5-methyl-1-(1-prop-2-enoylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171074750
N-[1-[4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]phenyl]-3-methylazetidin-3-yl]prop-2-enamide
CID 171521008
N-[2-[4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]phenoxy]ethyl]prop-2-enamide
CID 171521259

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171521244) is 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is C=CC(=O)N1CCN(c2ccc(-c3cc(C#Cc4cc(OC)cc(OC)c4)cn4ncc(C#N)c34)cc2)CC1.
What is the InChIKey of 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is NXXJCEVOBDTDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3/c1-4-30(37)35-13-11-34(12-14-35)26-9-7-24(8-10-26)29-17-23(21-36-31(29)25(19-32)20-33-36)6-5-22-15-27(38-2)18-28(16-22)39-3/h4,7-10,15-18,20-21H,1,11-14H2,2-3H3.
What are the key properties of 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 517.59 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-dimethoxyphenyl)ethynyl]-4-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171521244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).