(Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid

C14H14FN3O2 — CID 163660137

IUPAC(Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid
SMILESCN/C(=C\n1nc(-c2ccc(F)cc2)cc1C)C(=O)O
InChIInChI=1S/C14H14FN3O2/c1-9-7-12(10-3-5-11(15)6-4-10)17-18(9)8-13(16-2)14(19)20/h3-8,16H,1-2H3,(H,19,20)/b13-8-
InChIKeyITRRNIREKPGAHX-JYRVWZFOSA-N
MW275.28 g/mol
LogP2.10
Rot. Bonds4

About (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid

(Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid (PubChem CID 163660137) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid
PubChem CID163660137
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name(Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid
SMILESCN/C(=C\n1nc(-c2ccc(F)cc2)cc1C)C(=O)O
InChIInChI=1S/C14H14FN3O2/c1-9-7-12(10-3-5-11(15)6-4-10)17-18(9)8-13(16-2)14(19)20/h3-8,16H,1-2H3,(H,19,20)/b13-8-
InChIKeyITRRNIREKPGAHX-JYRVWZFOSA-N
XLogP2.10
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3,5-Diphenyl-pyrazol-1-yl)-acetic acid
CID 824607
2-(5-phenyl-1H-pyrazol-1-yl)acetic acid
CID 21645176
[3-methyl-5-phenyl-4-(prop-2-en-1-yl)-1H-pyrazol-1-yl]acetic acid
CID 665188
[3-(4-Methylphenyl)-1H-pyrazol-1-yl]acetic acid
CID 2736933
3-[3-(Trifluoromethyl)phenyl]-1H-pyrazol-1-ylacetic acid
CID 2777689
2-[4-[(3-Fluorophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-1-yl]acetic acid
CID 17974142
2-[4-[(3,5-Difluorophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-1-yl]acetic acid
CID 21877049
2-[3-(2,6-Difluorophenyl)pyrazol-1-yl]acetic acid
CID 54269672
4-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-1H-pyridin-2-one
CID 54549058
methyl (Z)-3-[3-(4-fluorophenyl)pyrazol-1-yl]prop-2-enoate
CID 57576789
methyl (E)-3-[3-(4-fluorophenyl)pyrazol-1-yl]prop-2-enoate
CID 57576853
Ethyl[5-(4-fluorophenyl)-3-methyl-1h-pyrazol-1-yl]acetate
CID 59281392

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid (CID 163660137) is (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid is CN/C(=C\n1nc(-c2ccc(F)cc2)cc1C)C(=O)O.
What is the InChIKey of (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid?
The InChIKey is ITRRNIREKPGAHX-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-9-7-12(10-3-5-11(15)6-4-10)17-18(9)8-13(16-2)14(19)20/h3-8,16H,1-2H3,(H,19,20)/b13-8-.
What are the key properties of (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid?
(Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid has a molecular weight of 275.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(4-fluorophenyl)-5-methylpyrazol-1-yl]-2-(methylamino)prop-2-enoic acid is sourced from PubChem (CID 163660137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).