(E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C17H10ClF3N4O2 — CID 59353678

IUPAC(E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Cl)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H10ClF3N4O2/c18-16-22-9-12(11-3-1-2-10(8-11)4-5-14(26)27)15(23-16)25-7-6-13(24-25)17(19,20)21/h1-9H,(H,26,27)/b5-4+
InChIKeyDPDDXQSICNELNZ-SNAWJCMRSA-N
MW394.74 g/mol
LogP4.10
Rot. Bonds4

About (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353678) has the molecular formula C17H10ClF3N4O2 and a molecular weight of 394.74 g/mol. Its IUPAC name is (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID59353678
Molecular FormulaC17H10ClF3N4O2
Molecular Weight394.74 g/mol
Exact Mass394.04
IUPAC Name(E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Cl)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H10ClF3N4O2/c18-16-22-9-12(11-3-1-2-10(8-11)4-5-14(26)27)15(23-16)25-7-6-13(24-25)17(19,20)21/h1-9H,(H,26,27)/b5-4+
InChIKeyDPDDXQSICNELNZ-SNAWJCMRSA-N
XLogP4.10
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353678) is (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Cl)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is DPDDXQSICNELNZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H10ClF3N4O2/c18-16-22-9-12(11-3-1-2-10(8-11)4-5-14(26)27)15(23-16)25-7-6-13(24-25)17(19,20)21/h1-9H,(H,26,27)/b5-4+.
What are the key properties of (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 394.74 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).