5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine

C17H13FN4 — CID 176613772

IUPAC5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine
SMILES[C-]#[N+]c1ccc(-c2cc(N)nn2-c2ccc(C)cc2)cc1F
InChIInChI=1S/C17H13FN4/c1-11-3-6-13(7-4-11)22-16(10-17(19)21-22)12-5-8-15(20-2)14(18)9-12/h3-10H,1H3,(H2,19,21)
InChIKeyXECNHRFOOZMPIX-UHFFFAOYSA-N
MW292.32 g/mol
LogP4.12
Rot. Bonds2

About 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine

5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine (PubChem CID 176613772) has the molecular formula C17H13FN4 and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine.

Molecular Properties

Compound Name5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine
PubChem CID176613772
Molecular FormulaC17H13FN4
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC Name5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine
SMILES[C-]#[N+]c1ccc(-c2cc(N)nn2-c2ccc(C)cc2)cc1F
InChIInChI=1S/C17H13FN4/c1-11-3-6-13(7-4-11)22-16(10-17(19)21-22)12-5-8-15(20-2)14(18)9-12/h3-10H,1H3,(H2,19,21)
InChIKeyXECNHRFOOZMPIX-UHFFFAOYSA-N
XLogP4.12
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
5-(3-fluoro-4-isocyanophenyl)-1-(4-iodophenyl)pyrazole-3-carbonyl azide
CID 176613738
3-methyl-1,5-bis(4-methylphenyl)pyrazole
CID 59881727
5-N,5-N-dimethyl-1-(4-methylphenyl)pyrazole-3,5-diamine
CID 83864590
5-(4-fluoro-3-methylphenyl)-1-methylpyrazol-3-amine
CID 82470102
5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole
CID 59925887
5-(3,4-difluorophenyl)-3-(4-methylphenyl)triazol-4-amine
CID 82370705
N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine
CID 176613843
tert-butyl N-[5-(3-fluoro-4-isocyanophenyl)-1-(3-iodophenyl)pyrazol-3-yl]carbamate
CID 176613858
1-(4-fluorophenyl)-3-methoxy-5-(4-methylphenyl)pyrazole
CID 174579266
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 71287829

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine?
The IUPAC name of 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine (CID 176613772) is 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine.
What is the SMILES notation for 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine?
The canonical SMILES for 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine is [C-]#[N+]c1ccc(-c2cc(N)nn2-c2ccc(C)cc2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine?
The InChIKey is XECNHRFOOZMPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4/c1-11-3-6-13(7-4-11)22-16(10-17(19)21-22)12-5-8-15(20-2)14(18)9-12/h3-10H,1H3,(H2,19,21).
What are the key properties of 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine?
5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine has a molecular weight of 292.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-isocyanophenyl)-1-(4-methylphenyl)pyrazol-3-amine is sourced from PubChem (CID 176613772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).