N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

C9H11ClF3N3O — CID 107492227

IUPACN-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H11ClF3N3O/c1-6-7(4-14-15-6)8(17)16(3-2-10)5-9(11,12)13/h4H,2-3,5H2,1H3,(H,14,15)
InChIKeyKSCFFDIFQGKHDT-UHFFFAOYSA-N
MW269.65 g/mol
LogP1.96
Rot. Bonds4

About N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (PubChem CID 107492227) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
PubChem CID107492227
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC NameN-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H11ClF3N3O/c1-6-7(4-14-15-6)8(17)16(3-2-10)5-9(11,12)13/h4H,2-3,5H2,1H3,(H,14,15)
InChIKeyKSCFFDIFQGKHDT-UHFFFAOYSA-N
XLogP1.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 63997221
methyl 2-[(2-methoxy-2-oxoethyl)-(5-methyl-1H-pyrazole-4-carbonyl)amino]acetate
CID 63997835
2-chloro-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)furan-3-carboxamide
CID 107492176
2-bromo-N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492061
N-(2-chloroethyl)-2-methoxy-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492183
N-(2-chloroethyl)-4-fluoro-2-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107491968
N-(2-chloroethyl)-5-fluoro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 107492296
N-(2-chloroethyl)-2,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492086
4-amino-N-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 63102316
4-chloro-6-methyl-N-propyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 81226727
2-[tert-butyl-(5-methyl-1H-pyrazole-4-carbonyl)amino]acetic acid
CID 79266093
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 107492182

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide (CID 107492227) is N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is KSCFFDIFQGKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c1-6-7(4-14-15-6)8(17)16(3-2-10)5-9(11,12)13/h4H,2-3,5H2,1H3,(H,14,15).
What are the key properties of N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide?
N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 269.65 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 107492227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).