(Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

C21H12F5IN2O2 — CID 141462175

IUPAC(Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C\C(=O)c1c(I)c(-c2ccc(F)c(F)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F5IN2O2/c1-11(30)2-9-17(31)20-18(27)19(12-3-8-15(22)16(23)10-12)28-29(20)14-6-4-13(5-7-14)21(24,25)26/h2-10H,1H3/b9-2-
InChIKeyGTXSOQDWGNCTGY-MBXJOHMKSA-N
MW546.23 g/mol
LogP5.77
Rot. Bonds5

About (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

(Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (PubChem CID 141462175) has the molecular formula C21H12F5IN2O2 and a molecular weight of 546.23 g/mol. Its IUPAC name is (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
PubChem CID141462175
Molecular FormulaC21H12F5IN2O2
Molecular Weight546.23 g/mol
Exact Mass545.99
IUPAC Name(Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C\C(=O)c1c(I)c(-c2ccc(F)c(F)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F5IN2O2/c1-11(30)2-9-17(31)20-18(27)19(12-3-8-15(22)16(23)10-12)28-29(20)14-6-4-13(5-7-14)21(24,25)26/h2-10H,1H3/b9-2-
InChIKeyGTXSOQDWGNCTGY-MBXJOHMKSA-N
XLogP5.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.23
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
CID 141462147
N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide
CID 141462200
(E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid
CID 141462160
1-(4-fluorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3672642
1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanone
CID 115093201
1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3821841
1-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]propan-2-one
CID 69041331
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684
5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 135356895
N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
CID 58955785
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
5-(3,4-difluorophenyl)-3-(4-methylphenyl)triazol-4-amine
CID 82370705

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The IUPAC name of (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (CID 141462175) is (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.
What is the SMILES notation for (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The canonical SMILES for (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is CC(=O)/C=C\C(=O)c1c(I)c(-c2ccc(F)c(F)c2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The InChIKey is GTXSOQDWGNCTGY-MBXJOHMKSA-N. The full InChI is InChI=1S/C21H12F5IN2O2/c1-11(30)2-9-17(31)20-18(27)19(12-3-8-15(22)16(23)10-12)28-29(20)14-6-4-13(5-7-14)21(24,25)26/h2-10H,1H3/b9-2-.
What are the key properties of (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
(Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione has a molecular weight of 546.23 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(3,4-difluorophenyl)-4-iodo-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is sourced from PubChem (CID 141462175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).