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

C22H21F2N5O — CID 156714569

IUPAC1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(5-methylpyrazolo[4,5-b]pyridin-1-yl)methyl]pent-4-en-1-one
SMILESC=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1ncc2nc(C)ccc21
InChIInChI=1S/C22H21F2N5O/c1-14(13-28-21-5-4-15(2)27-19(21)12-26-28)3-6-22(30)29-20(7-8-25-29)16-9-17(23)11-18(24)10-16/h4-5,8-12,20H,1,3,6-7,13H2,2H3
InChIKeyAUOZUGVNSBNPFJ-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.31
Rot. Bonds6

About 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

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 (PubChem CID 156714569) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(5-methylpyrazolo[4,5-b]pyridin-1-yl)methyl]pent-4-en-1-one
PubChem CID156714569
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(5-methylpyrazolo[4,5-b]pyridin-1-yl)methyl]pent-4-en-1-one
SMILESC=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1ncc2nc(C)ccc21
InChIInChI=1S/C22H21F2N5O/c1-14(13-28-21-5-4-15(2)27-19(21)12-26-28)3-6-22(30)29-20(7-8-25-29)16-9-17(23)11-18(24)10-16/h4-5,8-12,20H,1,3,6-7,13H2,2H3
InChIKeyAUOZUGVNSBNPFJ-UHFFFAOYSA-N
XLogP4.31
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile
CID 156714811
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one
CID 156715005
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
CID 156714612
2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one
CID 156714730
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
3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 134600413
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(6-methoxyindazol-1-yl)-2-methylidenepentan-1-one
CID 156714794
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-(4-fluoroindazol-1-yl)-2-methylidenepentan-1-one
CID 156714625
1-[5-(3-imidazo[1,5-a]pyridin-3-yl-3,4-dihydropyrazol-2-yl)-2-methylidene-5-oxopentyl]indazole-5-carbonitrile
CID 156714914
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile
CID 156714563
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone
CID 157178880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1ncc2nc(C)ccc21.
What is the InChIKey of 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?
The InChIKey is AUOZUGVNSBNPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-14(13-28-21-5-4-15(2)27-19(21)12-26-28)3-6-22(30)29-20(7-8-25-29)16-9-17(23)11-18(24)10-16/h4-5,8-12,20H,1,3,6-7,13H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 409.44 g/mol, XLogP of 4.31, 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-[(5-methylpyrazolo[4,5-b]pyridin-1-yl)methyl]pent-4-en-1-one is sourced from PubChem (CID 156714569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).