N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H14ClF3N4O3 — CID 90814630

IUPACN-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C19H14ClF3N4O3/c20-13-3-1-2-12(10-13)8-9-24-18(28)16-11-25-26(17(16)19(21,22)23)14-4-6-15(7-5-14)27(29)30/h1-7,10-11H,8-9H2,(H,24,28)
InChIKeyNHPWTMFVGUCLAD-UHFFFAOYSA-N
MW438.79 g/mol
LogP4.43
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 90814630) has the molecular formula C19H14ClF3N4O3 and a molecular weight of 438.79 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID90814630
Molecular FormulaC19H14ClF3N4O3
Molecular Weight438.79 g/mol
Exact Mass438.07
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C19H14ClF3N4O3/c20-13-3-1-2-12(10-13)8-9-24-18(28)16-11-25-26(17(16)19(21,22)23)14-4-6-15(7-5-14)27(29)30/h1-7,10-11H,8-9H2,(H,24,28)
InChIKeyNHPWTMFVGUCLAD-UHFFFAOYSA-N
XLogP4.43
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.79
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46642923
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808385
1-(4-chlorophenyl)-N-[2-(3-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91583772
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
1-(3-chlorophenyl)-N-[2-(3,5-difluorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52817908
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
methyl 4-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 33248556
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 170887046
1-(3-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32535150
1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33103491

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 90814630) is N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCCc1cccc(Cl)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NHPWTMFVGUCLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O3/c20-13-3-1-2-12(10-13)8-9-24-18(28)16-11-25-26(17(16)19(21,22)23)14-4-6-15(7-5-14)27(29)30/h1-7,10-11H,8-9H2,(H,24,28).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 438.79 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90814630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).