1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one

C19H21F2N5O2 — CID 156714993

IUPAC1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one
SMILESC=C(CCCn1cc(COC)nn1)C(=O)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C19H21F2N5O2/c1-13(4-3-7-25-11-17(12-28-2)23-24-25)19(27)26-18(5-6-22-26)14-8-15(20)10-16(21)9-14/h6,8-11,18H,1,3-5,7,12H2,2H3
InChIKeyOVTCZKUSCUYRAW-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.00
Rot. Bonds8

About 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one

1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one (PubChem CID 156714993) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one
PubChem CID156714993
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one
SMILESC=C(CCCn1cc(COC)nn1)C(=O)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C19H21F2N5O2/c1-13(4-3-7-25-11-17(12-28-2)23-24-25)19(27)26-18(5-6-22-26)14-8-15(20)10-16(21)9-14/h6,8-11,18H,1,3-5,7,12H2,2H3
InChIKeyOVTCZKUSCUYRAW-UHFFFAOYSA-N
XLogP3.00
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
CID 156714612
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one
CID 156715005
2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one
CID 156714730
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166747316
3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
CID 144515281
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
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
1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile
CID 156714811
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone
CID 164829648
3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 134600413
(3S)-1-[(4-fluorophenyl)methyl]-3-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidine
CID 31135460

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one?
The IUPAC name of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one (CID 156714993) is 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one is C=C(CCCn1cc(COC)nn1)C(=O)N1N=CCC1c1cc(F)cc(F)c1.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one?
The InChIKey is OVTCZKUSCUYRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-13(4-3-7-25-11-17(12-28-2)23-24-25)19(27)26-18(5-6-22-26)14-8-15(20)10-16(21)9-14/h6,8-11,18H,1,3-5,7,12H2,2H3.
What are the key properties of 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one?
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one has a molecular weight of 389.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-[4-(methoxymethyl)triazol-1-yl]-2-methylidenepentan-1-one is sourced from PubChem (CID 156714993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).