2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine

C19H14ClF8N3O2 — CID 160521072

IUPAC2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine
SMILESC#CCNC(=O)c1cc(CC(=O)c2c(C(F)(F)F)c(C(=C)F)nn2C)ccc1Cl.FF.FF
InChIInChI=1S/C19H14ClF4N3O2.2F2/c1-4-7-25-18(29)12-8-11(5-6-13(12)20)9-14(28)17-15(19(22,23)24)16(10(2)21)26-27(17)3;2*1-2/h1,5-6,8H,2,7,9H2,3H3,(H,25,29);;
InChIKeyQUGSVUASCBZAFH-UHFFFAOYSA-N
MW503.78 g/mol
LogP5.50
Rot. Bonds6

About 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine

2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine (PubChem CID 160521072) has the molecular formula C19H14ClF8N3O2 and a molecular weight of 503.78 g/mol. Its IUPAC name is 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine.

Molecular Properties

Compound Name2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine
PubChem CID160521072
Molecular FormulaC19H14ClF8N3O2
Molecular Weight503.78 g/mol
Exact Mass503.06
IUPAC Name2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine
SMILESC#CCNC(=O)c1cc(CC(=O)c2c(C(F)(F)F)c(C(=C)F)nn2C)ccc1Cl.FF.FF
InChIInChI=1S/C19H14ClF4N3O2.2F2/c1-4-7-25-18(29)12-8-11(5-6-13(12)20)9-14(28)17-15(19(22,23)24)16(10(2)21)26-27(17)3;2*1-2/h1,5-6,8H,2,7,9H2,3H3,(H,25,29);;
InChIKeyQUGSVUASCBZAFH-UHFFFAOYSA-N
XLogP5.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 58542583
2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide
CID 159057885
2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid
CID 58542555
2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide
CID 58542557
tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate
CID 159157407
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 3859816
N-[4-chloro-3-(pyrimidin-2-ylmethylcarbamoyl)phenyl]-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 46219905
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008585
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide
CID 86613236
4-chloro-N-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268098
5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide
CID 164645940

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine?
The IUPAC name of 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine (CID 160521072) is 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine.
What is the SMILES notation for 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine?
The canonical SMILES for 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine is C#CCNC(=O)c1cc(CC(=O)c2c(C(F)(F)F)c(C(=C)F)nn2C)ccc1Cl.FF.FF.
What is the InChIKey of 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine?
The InChIKey is QUGSVUASCBZAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O2.2F2/c1-4-7-25-18(29)12-8-11(5-6-13(12)20)9-14(28)17-15(19(22,23)24)16(10(2)21)26-27(17)3;2*1-2/h1,5-6,8H,2,7,9H2,3H3,(H,25,29);;.
What are the key properties of 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine?
2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine has a molecular weight of 503.78 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine is sourced from PubChem (CID 160521072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).