[3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid

C14H14FN3O2 — CID 150535182

IUPAC[3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid
SMILESC=C(C)c1cccc(-c2cc(NC(=O)O)n(C)n2)c1F
InChIInChI=1S/C14H14FN3O2/c1-8(2)9-5-4-6-10(13(9)15)11-7-12(16-14(19)20)18(3)17-11/h4-7,16H,1H2,2-3H3,(H,19,20)
InChIKeyIERNFRSFGIEHIX-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.35
Rot. Bonds3

About [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid

[3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid (PubChem CID 150535182) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid
PubChem CID150535182
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name[3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid
SMILESC=C(C)c1cccc(-c2cc(NC(=O)O)n(C)n2)c1F
InChIInChI=1S/C14H14FN3O2/c1-8(2)9-5-4-6-10(13(9)15)11-7-12(16-14(19)20)18(3)17-11/h4-7,16H,1H2,2-3H3,(H,19,20)
InChIKeyIERNFRSFGIEHIX-UHFFFAOYSA-N
XLogP3.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-(1-methylpyrazol-3-yl)benzoic acid
CID 107957601
N-(2,5-dimethylpyrazol-3-yl)-2,3-difluorobenzamide
CID 62650484
(2S)-2-amino-3-methyl-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]butanamide
CID 120606517
N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-2-fluorobenzamide
CID 170346210
3-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]propanamide
CID 119340679
2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 107957677
N-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17234016
(2S)-2-methoxy-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]propanamide
CID 96521758
2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62696650
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
1-methyl-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]-6-oxopyridine-3-carboxamide
CID 95935310
3-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]butanamide
CID 119813507

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid?
The IUPAC name of [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid (CID 150535182) is [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid.
What is the SMILES notation for [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid?
The canonical SMILES for [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid is C=C(C)c1cccc(-c2cc(NC(=O)O)n(C)n2)c1F.
What is the InChIKey of [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid?
The InChIKey is IERNFRSFGIEHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-8(2)9-5-4-6-10(13(9)15)11-7-12(16-14(19)20)18(3)17-11/h4-7,16H,1H2,2-3H3,(H,19,20).
What are the key properties of [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid?
[3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid has a molecular weight of 275.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid is sourced from PubChem (CID 150535182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).