N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide

C12H13ClF2N6O3 — CID 19283579

IUPACN-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)NCCn1cc(Cl)cn1
InChIInChI=1S/C12H13ClF2N6O3/c1-7-11(21(23)24)10(12(14)15)18-20(7)6-9(22)16-2-3-19-5-8(13)4-17-19/h4-5,12H,2-3,6H2,1H3,(H,16,22)
InChIKeyBLPAEEUJPZTUGZ-UHFFFAOYSA-N
MW362.72 g/mol
LogP1.70
Rot. Bonds7

About N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide

N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide (PubChem CID 19283579) has the molecular formula C12H13ClF2N6O3 and a molecular weight of 362.72 g/mol. Its IUPAC name is N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
PubChem CID19283579
Molecular FormulaC12H13ClF2N6O3
Molecular Weight362.72 g/mol
Exact Mass362.07
IUPAC NameN-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)NCCn1cc(Cl)cn1
InChIInChI=1S/C12H13ClF2N6O3/c1-7-11(21(23)24)10(12(14)15)18-20(7)6-9(22)16-2-3-19-5-8(13)4-17-19/h4-5,12H,2-3,6H2,1H3,(H,16,22)
InChIKeyBLPAEEUJPZTUGZ-UHFFFAOYSA-N
XLogP1.70
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.72
LogP ≤ 51.70
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 N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide (CID 19283579) is N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide is Cc1c([N+](=O)[O-])c(C(F)F)nn1CC(=O)NCCn1cc(Cl)cn1.
What is the InChIKey of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
The InChIKey is BLPAEEUJPZTUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N6O3/c1-7-11(21(23)24)10(12(14)15)18-20(7)6-9(22)16-2-3-19-5-8(13)4-17-19/h4-5,12H,2-3,6H2,1H3,(H,16,22).
What are the key properties of N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide?
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide has a molecular weight of 362.72 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide is sourced from PubChem (CID 19283579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).