(Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid

C7H7FN2O2 — CID 155970805

IUPAC(Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCn1cc(/C(F)=C/C(=O)O)cn1
InChIInChI=1S/C7H7FN2O2/c1-10-4-5(3-9-10)6(8)2-7(11)12/h2-4H,1H3,(H,11,12)/b6-2-
InChIKeySQOCAUWEMDNEGU-KXFIGUGUSA-N
MW170.14 g/mol
LogP0.82
Rot. Bonds2

About (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid

(Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 155970805) has the molecular formula C7H7FN2O2 and a molecular weight of 170.14 g/mol. Its IUPAC name is (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid
PubChem CID155970805
Molecular FormulaC7H7FN2O2
Molecular Weight170.14 g/mol
Exact Mass170.05
IUPAC Name(Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCn1cc(/C(F)=C/C(=O)O)cn1
InChIInChI=1S/C7H7FN2O2/c1-10-4-5(3-9-10)6(8)2-7(11)12/h2-4H,1H3,(H,11,12)/b6-2-
InChIKeySQOCAUWEMDNEGU-KXFIGUGUSA-N
XLogP0.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 1529858
3-(1-Ethylpyrazol-4-yl)prop-2-enoic acid
CID 597197
(2E)-2-methyl-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 121514066
2-cyano-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 28600163
(2E)-3-(1-(prop-2-en-1-yl)-1H-pyrazol-4-yl)prop-2-enoic acid
CID 122240460
(2E)-3-[1-(cyanomethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 122240559
(2E)-3-(1-(but-3-yn-1-yl)-1H-pyrazol-4-yl)prop-2-enoic acid
CID 122240857
ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate
CID 134859356
(2E)-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 19622868
(2E)-3-[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 19622870
3-[1-(2,2,2-Trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
CID 57367667
(2E)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 122241047

Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid (CID 155970805) is (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid is Cn1cc(/C(F)=C/C(=O)O)cn1.
What is the InChIKey of (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is SQOCAUWEMDNEGU-KXFIGUGUSA-N. The full InChI is InChI=1S/C7H7FN2O2/c1-10-4-5(3-9-10)6(8)2-7(11)12/h2-4H,1H3,(H,11,12)/b6-2-.
What are the key properties of (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid?
(Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 170.14 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-3-(1-methylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 155970805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).