2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C20H17ClF3N7O — CID 118394314

IUPAC2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2Cl)n(-c2cc(C)[nH]n2)n1
InChIInChI=1S/C20H17ClF3N7O/c1-10-6-18(27-26-10)31-17(7-11(2)28-31)25-19(32)13-8-12(16-4-5-30(3)29-16)14(9-15(13)21)20(22,23)24/h4-9H,1-3H3,(H,25,32)(H,26,27)
InChIKeyXCCQULQNPTYSGK-UHFFFAOYSA-N
MW463.85 g/mol
LogP4.54
Rot. Bonds4

About 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118394314) has the molecular formula C20H17ClF3N7O and a molecular weight of 463.85 g/mol. Its IUPAC name is 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118394314
Molecular FormulaC20H17ClF3N7O
Molecular Weight463.85 g/mol
Exact Mass463.11
IUPAC Name2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2Cl)n(-c2cc(C)[nH]n2)n1
InChIInChI=1S/C20H17ClF3N7O/c1-10-6-18(27-26-10)31-17(7-11(2)28-31)25-19(32)13-8-12(16-4-5-30(3)29-16)14(9-15(13)21)20(22,23)24/h4-9H,1-3H3,(H,25,32)(H,26,27)
InChIKeyXCCQULQNPTYSGK-UHFFFAOYSA-N
XLogP4.54
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118394314) is 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2Cl)n(-c2cc(C)[nH]n2)n1.
What is the InChIKey of 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is XCCQULQNPTYSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N7O/c1-10-6-18(27-26-10)31-17(7-11(2)28-31)25-19(32)13-8-12(16-4-5-30(3)29-16)14(9-15(13)21)20(22,23)24/h4-9H,1-3H3,(H,25,32)(H,26,27).
What are the key properties of 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 463.85 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-methyl-2-(5-methyl-1H-pyrazol-3-yl)pyrazol-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118394314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).