N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide

C14H16ClF3N6O3 — CID 19325909

IUPACN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C)n1
InChIInChI=1S/C14H16ClF3N6O3/c1-3-22-7-9(24(26)27)11(20-22)13(25)19-5-4-6-23-8(2)10(15)12(21-23)14(16,17)18/h7H,3-6H2,1-2H3,(H,19,25)
InChIKeyPDFUXWHJLJIFQE-UHFFFAOYSA-N
MW408.77 g/mol
LogP2.81
Rot. Bonds7

About N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19325909) has the molecular formula C14H16ClF3N6O3 and a molecular weight of 408.77 g/mol. Its IUPAC name is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID19325909
Molecular FormulaC14H16ClF3N6O3
Molecular Weight408.77 g/mol
Exact Mass408.09
IUPAC NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C)n1
InChIInChI=1S/C14H16ClF3N6O3/c1-3-22-7-9(24(26)27)11(20-22)13(25)19-5-4-6-23-8(2)10(15)12(21-23)14(16,17)18/h7H,3-6H2,1-2H3,(H,19,25)
InChIKeyPDFUXWHJLJIFQE-UHFFFAOYSA-N
XLogP2.81
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 19325909) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C)n1.
What is the InChIKey of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is PDFUXWHJLJIFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N6O3/c1-3-22-7-9(24(26)27)11(20-22)13(25)19-5-4-6-23-8(2)10(15)12(21-23)14(16,17)18/h7H,3-6H2,1-2H3,(H,19,25).
What are the key properties of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 408.77 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19325909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).