(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

C13H10ClFN2O2 — CID 109375516

IUPAC(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1Cn1cc(Cl)cn1
InChIInChI=1S/C13H10ClFN2O2/c14-11-6-16-17(8-11)7-10-1-3-12(15)5-9(10)2-4-13(18)19/h1-6,8H,7H2,(H,18,19)/b4-2+
InChIKeyNUWNDHCPGLHDTO-DUXPYHPUSA-N
MW280.69 g/mol
LogP2.82
Rot. Bonds4

About (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 109375516) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID109375516
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1Cn1cc(Cl)cn1
InChIInChI=1S/C13H10ClFN2O2/c14-11-6-16-17(8-11)7-10-1-3-12(15)5-9(10)2-4-13(18)19/h1-6,8H,7H2,(H,18,19)/b4-2+
InChIKeyNUWNDHCPGLHDTO-DUXPYHPUSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.82
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

3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918154
(E)-3-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 54909501
3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037676
2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline
CID 61036280
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990361
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
(E)-3-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]prop-2-enoic acid
CID 114858757
3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 79468265
5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 55172128
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (CID 109375516) is (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1Cn1cc(Cl)cn1.
What is the InChIKey of (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is NUWNDHCPGLHDTO-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-11-6-16-17(8-11)7-10-1-3-12(15)5-9(10)2-4-13(18)19/h1-6,8H,7H2,(H,18,19)/b4-2+.
What are the key properties of (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 280.69 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 109375516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).