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

C22H25FN4O — CID 69447268

IUPAC(E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCCCCNc1cccc2c(C(=O)/C=C/N(C)C)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C22H25FN4O/c1-4-5-14-24-20-8-6-7-18-21(19(28)13-15-26(2)3)22(25-27(18)20)16-9-11-17(23)12-10-16/h6-13,15,24H,4-5,14H2,1-3H3/b15-13+
InChIKeyUGEDLFYKZYZGHF-FYWRMAATSA-N
MW380.47 g/mol
LogP4.61
Rot. Bonds8

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

(E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 69447268) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID69447268
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name(E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCCCCNc1cccc2c(C(=O)/C=C/N(C)C)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C22H25FN4O/c1-4-5-14-24-20-8-6-7-18-21(19(28)13-15-26(2)3)22(25-27(18)20)16-9-11-17(23)12-10-16/h6-13,15,24H,4-5,14H2,1-3H3/b15-13+
InChIKeyUGEDLFYKZYZGHF-FYWRMAATSA-N
XLogP4.61
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 69447268) is (E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one is CCCCNc1cccc2c(C(=O)/C=C/N(C)C)c(-c3ccc(F)cc3)nn12.
What is the InChIKey of (E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is UGEDLFYKZYZGHF-FYWRMAATSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-4-5-14-24-20-8-6-7-18-21(19(28)13-15-26(2)3)22(25-27(18)20)16-9-11-17(23)12-10-16/h6-13,15,24H,4-5,14H2,1-3H3/b15-13+.
What are the key properties of (E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 380.47 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 69447268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).