2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide

C18H16ClFIN3O2 — CID 159057885

IUPAC2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide
SMILESC=C(F)c1nn(C)c(C(=O)Cc2ccc(Cl)c(C(=O)NC3CC3)c2)c1I
InChIInChI=1S/C18H16ClFIN3O2/c1-9(20)16-15(21)17(24(2)23-16)14(25)8-10-3-6-13(19)12(7-10)18(26)22-11-4-5-11/h3,6-7,11H,1,4-5,8H2,2H3,(H,22,26)
InChIKeyWEBQUJLYTCGCAH-UHFFFAOYSA-N
MW487.70 g/mol
LogP3.94
Rot. Bonds6

About 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide

2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide (PubChem CID 159057885) has the molecular formula C18H16ClFIN3O2 and a molecular weight of 487.70 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide
PubChem CID159057885
Molecular FormulaC18H16ClFIN3O2
Molecular Weight487.70 g/mol
Exact Mass487.00
IUPAC Name2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide
SMILESC=C(F)c1nn(C)c(C(=O)Cc2ccc(Cl)c(C(=O)NC3CC3)c2)c1I
InChIInChI=1S/C18H16ClFIN3O2/c1-9(20)16-15(21)17(24(2)23-16)14(25)8-10-3-6-13(19)12(7-10)18(26)22-11-4-5-11/h3,6-7,11H,1,4-5,8H2,2H3,(H,22,26)
InChIKeyWEBQUJLYTCGCAH-UHFFFAOYSA-N
XLogP3.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.70
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide
CID 58542557
2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine
CID 160521072
2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 58542583
N-cyclopropyl-2-(3,4-dichlorophenyl)acetamide
CID 2682748
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 67379064
2-(3,4-dichlorophenyl)-N-(4-methoxycyclohexyl)acetamide
CID 163319563
2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide
CID 88958744
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 166199741
N-cyclohexyl-2-(3,4-dichlorophenyl)acetamide
CID 2557208
2-chloro-N-cyclopropyl-5-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide
CID 87026477
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide (CID 159057885) is 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide is C=C(F)c1nn(C)c(C(=O)Cc2ccc(Cl)c(C(=O)NC3CC3)c2)c1I.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide?
The InChIKey is WEBQUJLYTCGCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFIN3O2/c1-9(20)16-15(21)17(24(2)23-16)14(25)8-10-3-6-13(19)12(7-10)18(26)22-11-4-5-11/h3,6-7,11H,1,4-5,8H2,2H3,(H,22,26).
What are the key properties of 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide?
2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide has a molecular weight of 487.70 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 159057885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).