(E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one

C24H28N4O2 — CID 22350050

IUPAC(E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCOc1ccc(-c2nn3c(NC4CCCC4)cccc3c2C(=O)/C=C/N(C)C)cc1
InChIInChI=1S/C24H28N4O2/c1-27(2)16-15-21(29)23-20-9-6-10-22(25-18-7-4-5-8-18)28(20)26-24(23)17-11-13-19(30-3)14-12-17/h6,9-16,18,25H,4-5,7-8H2,1-3H3/b16-15+
InChIKeyDTZGDIWYVFWFGQ-FOCLMDBBSA-N
MW404.51 g/mol
LogP4.62
Rot. Bonds7

About (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 22350050) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID22350050
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCOc1ccc(-c2nn3c(NC4CCCC4)cccc3c2C(=O)/C=C/N(C)C)cc1
InChIInChI=1S/C24H28N4O2/c1-27(2)16-15-21(29)23-20-9-6-10-22(25-18-7-4-5-8-18)28(20)26-24(23)17-11-13-19(30-3)14-12-17/h6,9-16,18,25H,4-5,7-8H2,1-3H3/b16-15+
InChIKeyDTZGDIWYVFWFGQ-FOCLMDBBSA-N
XLogP4.62
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 22350050) is (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one is COc1ccc(-c2nn3c(NC4CCCC4)cccc3c2C(=O)/C=C/N(C)C)cc1.
What is the InChIKey of (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is DTZGDIWYVFWFGQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-27(2)16-15-21(29)23-20-9-6-10-22(25-18-7-4-5-8-18)28(20)26-24(23)17-11-13-19(30-3)14-12-17/h6,9-16,18,25H,4-5,7-8H2,1-3H3/b16-15+.
What are the key properties of (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 404.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 22350050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).