1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one

C25H20ClN5O2 — CID 134521722

IUPAC1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccncc4)cc3)c3cncc(Cl)c32)C1
InChIInChI=1S/C25H20ClN5O2/c1-2-3-23(32)30-13-10-18(16-30)31-25-21(14-28-15-22(25)26)24(29-31)17-4-6-19(7-5-17)33-20-8-11-27-12-9-20/h4-9,11-12,14-15,18H,10,13,16H2,1H3/t18-/m1/s1
InChIKeyHSSNOXAXUIHEQI-GOSISDBHSA-N
MW457.92 g/mol
LogP4.74
Rot. Bonds4

About 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 134521722) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID134521722
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Name1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccncc4)cc3)c3cncc(Cl)c32)C1
InChIInChI=1S/C25H20ClN5O2/c1-2-3-23(32)30-13-10-18(16-30)31-25-21(14-28-15-22(25)26)24(29-31)17-4-6-19(7-5-17)33-20-8-11-27-12-9-20/h4-9,11-12,14-15,18H,10,13,16H2,1H3/t18-/m1/s1
InChIKeyHSSNOXAXUIHEQI-GOSISDBHSA-N
XLogP4.74
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one with MolForge

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Related Compounds

1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 130247731
3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 130409150
3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 130409151
ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 158391372
ethane;1-[3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658228
ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658227
1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130248854
1-[(3S)-3-[[7-chloro-3-[4-(2-pyridin-2-ylacetyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 157441150
1-[4-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]phenyl]pyridin-4-one
CID 134521334
5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
CID 163208541
1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130247399
tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 175297581

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 134521722) is 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccncc4)cc3)c3cncc(Cl)c32)C1.
What is the InChIKey of 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is HSSNOXAXUIHEQI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-2-3-23(32)30-13-10-18(16-30)31-25-21(14-28-15-22(25)26)24(29-31)17-4-6-19(7-5-17)33-20-8-11-27-12-9-20/h4-9,11-12,14-15,18H,10,13,16H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 457.92 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134521722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).