1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one

C21H19F2N5O — CID 156715030

IUPAC1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one
SMILESC=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1cnc2cccnc21
InChIInChI=1S/C21H19F2N5O/c1-14(12-27-13-25-18-3-2-7-24-21(18)27)4-5-20(29)28-19(6-8-26-28)15-9-16(22)11-17(23)10-15/h2-3,7-11,13,19H,1,4-6,12H2
InChIKeyXRWZWLOOHOWPJV-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.01
Rot. Bonds6

About 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one

1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one (PubChem CID 156715030) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one
PubChem CID156715030
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one
SMILESC=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1cnc2cccnc21
InChIInChI=1S/C21H19F2N5O/c1-14(12-27-13-25-18-3-2-7-24-21(18)27)4-5-20(29)28-19(6-8-26-28)15-9-16(22)11-17(23)10-15/h2-3,7-11,13,19H,1,4-6,12H2
InChIKeyXRWZWLOOHOWPJV-UHFFFAOYSA-N
XLogP4.01
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one?
The IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one (CID 156715030) is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one is C=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1cnc2cccnc21.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one?
The InChIKey is XRWZWLOOHOWPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-14(12-27-13-25-18-3-2-7-24-21(18)27)4-5-20(29)28-19(6-8-26-28)15-9-16(22)11-17(23)10-15/h2-3,7-11,13,19H,1,4-6,12H2.
What are the key properties of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one?
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one has a molecular weight of 395.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one is sourced from PubChem (CID 156715030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).