N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C23H20ClF3N6O2 — CID 24888598

IUPACN-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2cc(C(F)(F)F)n(-c3ccccc3)n2)ccc1OCCN
InChIInChI=1S/C23H20ClF3N6O2/c1-32-21(17(24)13-29-32)16-11-14(7-8-19(16)35-10-9-28)30-22(34)18-12-20(23(25,26)27)33(31-18)15-5-3-2-4-6-15/h2-8,11-13H,9-10,28H2,1H3,(H,30,34)
InChIKeyLXOJASIGNROYOY-UHFFFAOYSA-N
MW504.90 g/mol
LogP4.53
Rot. Bonds7

About N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 24888598) has the molecular formula C23H20ClF3N6O2 and a molecular weight of 504.90 g/mol. Its IUPAC name is N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID24888598
Molecular FormulaC23H20ClF3N6O2
Molecular Weight504.90 g/mol
Exact Mass504.13
IUPAC NameN-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2cc(C(F)(F)F)n(-c3ccccc3)n2)ccc1OCCN
InChIInChI=1S/C23H20ClF3N6O2/c1-32-21(17(24)13-29-32)16-11-14(7-8-19(16)35-10-9-28)30-22(34)18-12-20(23(25,26)27)33(31-18)15-5-3-2-4-6-15/h2-8,11-13H,9-10,28H2,1H3,(H,30,34)
InChIKeyLXOJASIGNROYOY-UHFFFAOYSA-N
XLogP4.53
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 24888598) is N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1ncc(Cl)c1-c1cc(NC(=O)c2cc(C(F)(F)F)n(-c3ccccc3)n2)ccc1OCCN.
What is the InChIKey of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is LXOJASIGNROYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2/c1-32-21(17(24)13-29-32)16-11-14(7-8-19(16)35-10-9-28)30-22(34)18-12-20(23(25,26)27)33(31-18)15-5-3-2-4-6-15/h2-8,11-13H,9-10,28H2,1H3,(H,30,34).
What are the key properties of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 504.90 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 24888598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).