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

C24H19ClF7N3O — CID 118070127

IUPAC2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2ccc(Cl)c(C(=O)NC3CC3)c2)c1
InChIInChI=1S/C24H19ClF7N3O/c1-12-7-15(22(26,23(27,28)29)24(30,31)32)8-13(2)20(12)14-10-33-35(11-14)17-5-6-19(25)18(9-17)21(36)34-16-3-4-16/h5-11,16H,3-4H2,1-2H3,(H,34,36)
InChIKeyMGSLRCWHOHIKCA-UHFFFAOYSA-N
MW533.88 g/mol
LogP6.99
Rot. Bonds5

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

2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide (PubChem CID 118070127) has the molecular formula C24H19ClF7N3O and a molecular weight of 533.88 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide
PubChem CID118070127
Molecular FormulaC24H19ClF7N3O
Molecular Weight533.88 g/mol
Exact Mass533.11
IUPAC Name2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2ccc(Cl)c(C(=O)NC3CC3)c2)c1
InChIInChI=1S/C24H19ClF7N3O/c1-12-7-15(22(26,23(27,28)29)24(30,31)32)8-13(2)20(12)14-10-33-35(11-14)17-5-6-19(25)18(9-17)21(36)34-16-3-4-16/h5-11,16H,3-4H2,1-2H3,(H,34,36)
InChIKeyMGSLRCWHOHIKCA-UHFFFAOYSA-N
XLogP6.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.88
LogP ≤ 56.99
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)-2,6-dimethylphenyl]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)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide (CID 118070127) is 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]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)-2,6-dimethylphenyl]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)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)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)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide?
The InChIKey is MGSLRCWHOHIKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF7N3O/c1-12-7-15(22(26,23(27,28)29)24(30,31)32)8-13(2)20(12)14-10-33-35(11-14)17-5-6-19(25)18(9-17)21(36)34-16-3-4-16/h5-11,16H,3-4H2,1-2H3,(H,34,36).
What are the key properties of 2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide?
2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide has a molecular weight of 533.88 g/mol, XLogP of 6.99, 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)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide is sourced from PubChem (CID 118070127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).