1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one

C19H20F2N4O — CID 156715005

IUPAC1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one
SMILESC=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1cc(C)cn1
InChIInChI=1S/C19H20F2N4O/c1-13(11-24-12-14(2)10-23-24)3-4-19(26)25-18(5-6-22-25)15-7-16(20)9-17(21)8-15/h6-10,12,18H,1,3-5,11H2,2H3
InChIKeyBKCZDXGFBNFHHY-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.77
Rot. Bonds6

About 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one

1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one (PubChem CID 156715005) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one
PubChem CID156715005
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one
SMILESC=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1cc(C)cn1
InChIInChI=1S/C19H20F2N4O/c1-13(11-24-12-14(2)10-23-24)3-4-19(26)25-18(5-6-22-25)15-7-16(20)9-17(21)8-15/h6-10,12,18H,1,3-5,11H2,2H3
InChIKeyBKCZDXGFBNFHHY-UHFFFAOYSA-N
XLogP3.77
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(5-methylpyrazolo[4,5-b]pyridin-1-yl)methyl]pent-4-en-1-one
CID 156714569
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone
CID 157178880
5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one
CID 156714827
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone
CID 153366893
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859385
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one
CID 156714625
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166747316
1-(3-hydroxyazetidin-1-yl)-2-(4-methylpyrazol-1-yl)ethanone
CID 156799354
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 19527668
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 166747232
tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 162385915

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one?
The IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one (CID 156715005) is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one is C=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1cc(C)cn1.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one?
The InChIKey is BKCZDXGFBNFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O/c1-13(11-24-12-14(2)10-23-24)3-4-19(26)25-18(5-6-22-25)15-7-16(20)9-17(21)8-15/h6-10,12,18H,1,3-5,11H2,2H3.
What are the key properties of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one?
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one has a molecular weight of 358.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one is sourced from PubChem (CID 156715005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).