4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole

C8H6ClF2N5O3 — CID 56619478

IUPAC4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole
SMILESCn1nc(-n2cc([N+](=O)[O-])cn2)c(Cl)c1OC(F)F
InChIInChI=1S/C8H6ClF2N5O3/c1-14-7(19-8(10)11)5(9)6(13-14)15-3-4(2-12-15)16(17)18/h2-3,8H,1H3
InChIKeyPVVYJPVQMVIACQ-UHFFFAOYSA-N
MW293.62 g/mol
LogP1.77
Rot. Bonds4

About 4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole

4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole (PubChem CID 56619478) has the molecular formula C8H6ClF2N5O3 and a molecular weight of 293.62 g/mol. Its IUPAC name is 4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole.

Molecular Properties

Compound Name4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole
PubChem CID56619478
Molecular FormulaC8H6ClF2N5O3
Molecular Weight293.62 g/mol
Exact Mass293.01
IUPAC Name4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole
SMILESCn1nc(-n2cc([N+](=O)[O-])cn2)c(Cl)c1OC(F)F
InChIInChI=1S/C8H6ClF2N5O3/c1-14-7(19-8(10)11)5(9)6(13-14)15-3-4(2-12-15)16(17)18/h2-3,8H,1H3
InChIKeyPVVYJPVQMVIACQ-UHFFFAOYSA-N
XLogP1.77
TPSA88.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.62
LogP ≤ 51.77
H-Bond Donors ≤ 50
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-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole?
The IUPAC name of 4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole (CID 56619478) is 4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole.
What is the SMILES notation for 4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole?
The canonical SMILES for 4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole is Cn1nc(-n2cc([N+](=O)[O-])cn2)c(Cl)c1OC(F)F.
What is the InChIKey of 4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole?
The InChIKey is PVVYJPVQMVIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2N5O3/c1-14-7(19-8(10)11)5(9)6(13-14)15-3-4(2-12-15)16(17)18/h2-3,8H,1H3.
What are the key properties of 4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole?
4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole has a molecular weight of 293.62 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole is sourced from PubChem (CID 56619478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).