3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine

C17H19F2N5 — CID 145228988

IUPAC3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine
SMILESC=N/C=C(\C=N\CC(F)F)c1nn(-c2ccccc2)c(NC)c1C
InChIInChI=1S/C17H19F2N5/c1-12-16(13(9-20-2)10-22-11-15(18)19)23-24(17(12)21-3)14-7-5-4-6-8-14/h4-10,15,21H,2,11H2,1,3H3/b13-9+,22-10+
InChIKeyPDDSYQGDNILHRM-VZLXHAMVSA-N
MW331.37 g/mol
LogP3.60
Rot. Bonds7

About 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine

3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine (PubChem CID 145228988) has the molecular formula C17H19F2N5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine
PubChem CID145228988
Molecular FormulaC17H19F2N5
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine
SMILESC=N/C=C(\C=N\CC(F)F)c1nn(-c2ccccc2)c(NC)c1C
InChIInChI=1S/C17H19F2N5/c1-12-16(13(9-20-2)10-22-11-15(18)19)23-24(17(12)21-3)14-7-5-4-6-8-14/h4-10,15,21H,2,11H2,1,3H3/b13-9+,22-10+
InChIKeyPDDSYQGDNILHRM-VZLXHAMVSA-N
XLogP3.60
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,4-dimethyl-3-[(2Z,4E)-octa-2,4-dien-4-yl]-1-phenylpyrazol-5-amine
CID 134567678
(5E)-3-methyl-4-methylidene-5-[(E)-2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]hex-2-enylidene]-1,3-oxazolidin-2-one
CID 167207531
(2E,4E)-5-formamido-N,2-dimethyl-4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]penta-2,4-dienamide
CID 145228722
4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole
CID 123402628
3-(2-ethylpyrimidin-5-yl)-N,4-dimethyl-1-phenylpyrazol-5-amine
CID 142337220
4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal
CID 145228971
methanol;3-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]cyclobutan-1-ol
CID 144628837
formamide;[4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]methanol
CID 145228703
5-amino-4-methyl-1-phenylpyrazole-3-carbohydrazide
CID 151938609
3-methanimidoyl-N-methyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridin-2-amine
CID 145228930
phenyl N-[[4-methyl-3-(methylcarbamoyl)-1-phenylpyrazol-5-yl]amino]carbamate
CID 174766296
2,2-difluoroethyl N-[5-(3,3-difluorocyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]carbamate
CID 170135997

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine?
The IUPAC name of 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine (CID 145228988) is 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine?
The canonical SMILES for 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine is C=N/C=C(\C=N\CC(F)F)c1nn(-c2ccccc2)c(NC)c1C.
What is the InChIKey of 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine?
The InChIKey is PDDSYQGDNILHRM-VZLXHAMVSA-N. The full InChI is InChI=1S/C17H19F2N5/c1-12-16(13(9-20-2)10-22-11-15(18)19)23-24(17(12)21-3)14-7-5-4-6-8-14/h4-10,15,21H,2,11H2,1,3H3/b13-9+,22-10+.
What are the key properties of 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine?
3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine has a molecular weight of 331.37 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2,2-difluoroethylimino)-1-(methylideneamino)prop-1-en-2-yl]-N,4-dimethyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 145228988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).