4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C11H10ClF3N6O3 — CID 19281763

IUPAC4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H10ClF3N6O3/c1-19-8(7(12)9(18-19)11(13,14)15)10(22)16-2-3-20-5-6(4-17-20)21(23)24/h4-5H,2-3H2,1H3,(H,16,22)
InChIKeyHIFWTYHDNVFXNJ-UHFFFAOYSA-N
MW366.69 g/mol
LogP1.63
Rot. Bonds5

About 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19281763) has the molecular formula C11H10ClF3N6O3 and a molecular weight of 366.69 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19281763
Molecular FormulaC11H10ClF3N6O3
Molecular Weight366.69 g/mol
Exact Mass366.05
IUPAC Name4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H10ClF3N6O3/c1-19-8(7(12)9(18-19)11(13,14)15)10(22)16-2-3-20-5-6(4-17-20)21(23)24/h4-5H,2-3H2,1H3,(H,16,22)
InChIKeyHIFWTYHDNVFXNJ-UHFFFAOYSA-N
XLogP1.63
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19281763) is 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HIFWTYHDNVFXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N6O3/c1-19-8(7(12)9(18-19)11(13,14)15)10(22)16-2-3-20-5-6(4-17-20)21(23)24/h4-5H,2-3H2,1H3,(H,16,22).
What are the key properties of 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 366.69 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19281763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).