2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide

C24H16ClF10N3O — CID 118070119

IUPAC2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1-c1cnn(-c2ccc(Cl)c(C(=O)NC3CC3)c2)c1
InChIInChI=1S/C24H16ClF10N3O/c1-11-6-13(21(26,23(30,31)32)24(33,34)35)7-17(22(27,28)29)19(11)12-9-36-38(10-12)15-4-5-18(25)16(8-15)20(39)37-14-2-3-14/h4-10,14H,2-3H2,1H3,(H,37,39)
InChIKeyBZJJPZJHLSERPP-UHFFFAOYSA-N
MW587.85 g/mol
LogP7.70
Rot. Bonds5

About 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide

2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide (PubChem CID 118070119) has the molecular formula C24H16ClF10N3O and a molecular weight of 587.85 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide
PubChem CID118070119
Molecular FormulaC24H16ClF10N3O
Molecular Weight587.85 g/mol
Exact Mass587.08
IUPAC Name2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1-c1cnn(-c2ccc(Cl)c(C(=O)NC3CC3)c2)c1
InChIInChI=1S/C24H16ClF10N3O/c1-11-6-13(21(26,23(30,31)32)24(33,34)35)7-17(22(27,28)29)19(11)12-9-36-38(10-12)15-4-5-18(25)16(8-15)20(39)37-14-2-3-14/h4-10,14H,2-3H2,1H3,(H,37,39)
InChIKeyBZJJPZJHLSERPP-UHFFFAOYSA-N
XLogP7.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide (CID 118070119) is 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1-c1cnn(-c2ccc(Cl)c(C(=O)NC3CC3)c2)c1.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide?
The InChIKey is BZJJPZJHLSERPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF10N3O/c1-11-6-13(21(26,23(30,31)32)24(33,34)35)7-17(22(27,28)29)19(11)12-9-36-38(10-12)15-4-5-18(25)16(8-15)20(39)37-14-2-3-14/h4-10,14H,2-3H2,1H3,(H,37,39).
What are the key properties of 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide?
2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide has a molecular weight of 587.85 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]pyrazol-1-yl]benzamide is sourced from PubChem (CID 118070119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).