1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H19ClF3N5O2 — CID 10298587

IUPAC1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cccc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19ClF3N5O2/c1-11(2)27-19(31)13-7-4-6-12(3)17(13)28-20(32)15-10-16(21(23,24)25)29-30(15)18-14(22)8-5-9-26-18/h4-11H,1-3H3,(H,27,31)(H,28,32)
InChIKeyVCJFAZFEDNUPMX-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.64
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10298587) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10298587
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cccc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19ClF3N5O2/c1-11(2)27-19(31)13-7-4-6-12(3)17(13)28-20(32)15-10-16(21(23,24)25)29-30(15)18-14(22)8-5-9-26-18/h4-11H,1-3H3,(H,27,31)(H,28,32)
InChIKeyVCJFAZFEDNUPMX-UHFFFAOYSA-N
XLogP4.64
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10298587) is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cccc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VCJFAZFEDNUPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-11(2)27-19(31)13-7-4-6-12(3)17(13)28-20(32)15-10-16(21(23,24)25)29-30(15)18-14(22)8-5-9-26-18/h4-11H,1-3H3,(H,27,31)(H,28,32).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 465.86 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10298587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).