3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline

C13H16FN3 — CID 171906281

IUPAC3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline
SMILESCc1c(N)ccc(-c2cnn(C(C)C)c2)c1F
InChIInChI=1S/C13H16FN3/c1-8(2)17-7-10(6-16-17)11-4-5-12(15)9(3)13(11)14/h4-8H,15H2,1-3H3
InChIKeyPPYKFQNOGAYDPO-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.16
Rot. Bonds2

About 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline

3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline (PubChem CID 171906281) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline
PubChem CID171906281
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline
SMILESCc1c(N)ccc(-c2cnn(C(C)C)c2)c1F
InChIInChI=1S/C13H16FN3/c1-8(2)17-7-10(6-16-17)11-4-5-12(15)9(3)13(11)14/h4-8H,15H2,1-3H3
InChIKeyPPYKFQNOGAYDPO-UHFFFAOYSA-N
XLogP3.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)aniline
CID 170835769
4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline
CID 171906285
2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
CID 171391053
2-fluoro-3-(1-propan-2-ylpyrazol-4-yl)benzoic acid
CID 171364605
tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 171906287
4-(1-propan-2-ylpyrazol-4-yl)naphthalen-1-ol
CID 171396888
2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 165158084
3-fluoro-2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 171906268
4-naphthalen-1-yl-1-propan-2-ylpyrazole
CID 97034287
1-propan-2-ylpyrazol-4-amine;dihydrochloride
CID 122360212
4-(2-methoxy-3,4,5,6-tetramethylphenyl)-1-propan-2-ylpyrazole
CID 153413693
4-[1-(4-methylpentan-2-yl)pyrazol-4-yl]aniline
CID 114284742

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline?
The IUPAC name of 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline (CID 171906281) is 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline.
What is the SMILES notation for 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline?
The canonical SMILES for 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline is Cc1c(N)ccc(-c2cnn(C(C)C)c2)c1F.
What is the InChIKey of 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline?
The InChIKey is PPYKFQNOGAYDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-8(2)17-7-10(6-16-17)11-4-5-12(15)9(3)13(11)14/h4-8H,15H2,1-3H3.
What are the key properties of 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline?
3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline has a molecular weight of 233.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-4-(1-propan-2-ylpyrazol-4-yl)aniline is sourced from PubChem (CID 171906281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).