3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide

C17H19ClF3N3O — CID 139626040

IUPAC3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide
SMILESCN1NC(C(=O)Nc2cccc3c2CCC3(C)C)(C(F)(F)F)C=C1Cl
InChIInChI=1S/C17H19ClF3N3O/c1-15(2)8-7-10-11(15)5-4-6-12(10)22-14(25)16(17(19,20)21)9-13(18)24(3)23-16/h4-6,9,23H,7-8H2,1-3H3,(H,22,25)
InChIKeyMCTBPXIHBRSDHE-UHFFFAOYSA-N
MW373.81 g/mol
LogP3.68
Rot. Bonds2

About 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide

3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide (PubChem CID 139626040) has the molecular formula C17H19ClF3N3O and a molecular weight of 373.81 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide
PubChem CID139626040
Molecular FormulaC17H19ClF3N3O
Molecular Weight373.81 g/mol
Exact Mass373.12
IUPAC Name3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide
SMILESCN1NC(C(=O)Nc2cccc3c2CCC3(C)C)(C(F)(F)F)C=C1Cl
InChIInChI=1S/C17H19ClF3N3O/c1-15(2)8-7-10-11(15)5-4-6-12(10)22-14(25)16(17(19,20)21)9-13(18)24(3)23-16/h4-6,9,23H,7-8H2,1-3H3,(H,22,25)
InChIKeyMCTBPXIHBRSDHE-UHFFFAOYSA-N
XLogP3.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide (CID 139626040) is 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide is CN1NC(C(=O)Nc2cccc3c2CCC3(C)C)(C(F)(F)F)C=C1Cl.
What is the InChIKey of 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MCTBPXIHBRSDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O/c1-15(2)8-7-10-11(15)5-4-6-12(10)22-14(25)16(17(19,20)21)9-13(18)24(3)23-16/h4-6,9,23H,7-8H2,1-3H3,(H,22,25).
What are the key properties of 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide?
3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 373.81 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)-2-methyl-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 139626040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).