N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

C21H18Cl2F3N5O3 — CID 71467336

IUPACN-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCC(C)NC(=O)c1cc(Cl)ccc1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H18Cl2F3N5O3/c1-11(2)28-19(32)13-8-12(22)5-6-15(13)29-20(33)16-9-17(34-10-21(24,25)26)30-31(16)18-14(23)4-3-7-27-18/h3-9,11H,10H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyIKJXDMCCWZHAND-UHFFFAOYSA-N
MW516.31 g/mol
LogP4.91
Rot. Bonds7

About N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 71467336) has the molecular formula C21H18Cl2F3N5O3 and a molecular weight of 516.31 g/mol. Its IUPAC name is N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
PubChem CID71467336
Molecular FormulaC21H18Cl2F3N5O3
Molecular Weight516.31 g/mol
Exact Mass515.07
IUPAC NameN-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCC(C)NC(=O)c1cc(Cl)ccc1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H18Cl2F3N5O3/c1-11(2)28-19(32)13-8-12(22)5-6-15(13)29-20(33)16-9-17(34-10-21(24,25)26)30-31(16)18-14(23)4-3-7-27-18/h3-9,11H,10H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyIKJXDMCCWZHAND-UHFFFAOYSA-N
XLogP4.91
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.31
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 71467336) is N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is CC(C)NC(=O)c1cc(Cl)ccc1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The InChIKey is IKJXDMCCWZHAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O3/c1-11(2)28-19(32)13-8-12(22)5-6-15(13)29-20(33)16-9-17(34-10-21(24,25)26)30-31(16)18-14(23)4-3-7-27-18/h3-9,11H,10H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 516.31 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 71467336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).