N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide

C12H9ClF2N4O4 — CID 5306419

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide
SMILESCn1nc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C12H9ClF2N4O4/c1-18-9(6-10(17-18)19(21)22)11(20)16-7-2-4-8(5-3-7)23-12(13,14)15/h2-6H,1H3,(H,16,20)
InChIKeyMMLHOMLXHAHPFA-UHFFFAOYSA-N
MW346.68 g/mol
LogP2.75
Rot. Bonds5

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide (PubChem CID 5306419) has the molecular formula C12H9ClF2N4O4 and a molecular weight of 346.68 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide
PubChem CID5306419
Molecular FormulaC12H9ClF2N4O4
Molecular Weight346.68 g/mol
Exact Mass346.03
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide
SMILESCn1nc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C12H9ClF2N4O4/c1-18-9(6-10(17-18)19(21)22)11(20)16-7-2-4-8(5-3-7)23-12(13,14)15/h2-6H,1H3,(H,16,20)
InChIKeyMMLHOMLXHAHPFA-UHFFFAOYSA-N
XLogP2.75
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide (CID 5306419) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide is Cn1nc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide?
The InChIKey is MMLHOMLXHAHPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N4O4/c1-18-9(6-10(17-18)19(21)22)11(20)16-7-2-4-8(5-3-7)23-12(13,14)15/h2-6H,1H3,(H,16,20).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide has a molecular weight of 346.68 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 5306419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).