3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide

C21H21F2N5 — CID 137250654

IUPAC3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide
SMILESC=C(/N=C(\N)c1c(Nc2ccc(C(C)(F)F)cc2)n[nH]c1C)c1ccccc1
InChIInChI=1S/C21H21F2N5/c1-13(15-7-5-4-6-8-15)25-19(24)18-14(2)27-28-20(18)26-17-11-9-16(10-12-17)21(3,22)23/h4-12H,1H2,2-3H3,(H2,24,25)(H2,26,27,28)
InChIKeySJSINLIOSZPRRA-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.95
Rot. Bonds6

About 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide

3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide (PubChem CID 137250654) has the molecular formula C21H21F2N5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide
PubChem CID137250654
Molecular FormulaC21H21F2N5
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide
SMILESC=C(/N=C(\N)c1c(Nc2ccc(C(C)(F)F)cc2)n[nH]c1C)c1ccccc1
InChIInChI=1S/C21H21F2N5/c1-13(15-7-5-4-6-8-15)25-19(24)18-14(2)27-28-20(18)26-17-11-9-16(10-12-17)21(3,22)23/h4-12H,1H2,2-3H3,(H2,24,25)(H2,26,27,28)
InChIKeySJSINLIOSZPRRA-UHFFFAOYSA-N
XLogP4.95
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Pyrazole, 5-amino-3-(p-aminophenyl)-1-phenyl-
CID 202779
3-Methyl-1,4-diphenyl-1H-pyrazol-5-amine
CID 619285
1,3-Diphenyl-1H-pyrazol-5-amine
CID 199969
1-(4-Fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 1478026
3-(3-Methylphenyl)-1-phenyl-1H-pyrazol-5-ylamine
CID 2060622
3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 2517678
1H-Pyrazol-5-amine, 3-methyl-1-(4-methylphenyl)-
CID 112855
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
3-(4-Methylphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 854142
1,3-Bis(4-methylphenyl)-1H-pyrazol-5-amine
CID 800457
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
N-[4-(5-amino-1-phenylpyrazol-3-yl)phenyl]acetamide
CID 2118092

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide?
The IUPAC name of 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide (CID 137250654) is 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide is C=C(/N=C(\N)c1c(Nc2ccc(C(C)(F)F)cc2)n[nH]c1C)c1ccccc1.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide?
The InChIKey is SJSINLIOSZPRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5/c1-13(15-7-5-4-6-8-15)25-19(24)18-14(2)27-28-20(18)26-17-11-9-16(10-12-17)21(3,22)23/h4-12H,1H2,2-3H3,(H2,24,25)(H2,26,27,28).
What are the key properties of 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide?
3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide has a molecular weight of 381.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)anilino]-5-methyl-N'-(1-phenylethenyl)-1H-pyrazole-4-carboximidamide is sourced from PubChem (CID 137250654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).