3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole

C7H6ClN5O2 — CID 12997080

IUPAC3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole
SMILESCc1[nH]nc(-n2cc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClN5O2/c1-4-6(13(14)15)7(11-10-4)12-3-5(8)2-9-12/h2-3H,1H3,(H,10,11)
InChIKeyKEKQZFINHDXBDW-UHFFFAOYSA-N
MW227.61 g/mol
LogP1.47
Rot. Bonds2

About 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole

3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole (PubChem CID 12997080) has the molecular formula C7H6ClN5O2 and a molecular weight of 227.61 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole
PubChem CID12997080
Molecular FormulaC7H6ClN5O2
Molecular Weight227.61 g/mol
Exact Mass227.02
IUPAC Name3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole
SMILESCc1[nH]nc(-n2cc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClN5O2/c1-4-6(13(14)15)7(11-10-4)12-3-5(8)2-9-12/h2-3H,1H3,(H,10,11)
InChIKeyKEKQZFINHDXBDW-UHFFFAOYSA-N
XLogP1.47
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole (CID 12997080) is 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole is Cc1[nH]nc(-n2cc(Cl)cn2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole?
The InChIKey is KEKQZFINHDXBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN5O2/c1-4-6(13(14)15)7(11-10-4)12-3-5(8)2-9-12/h2-3H,1H3,(H,10,11).
What are the key properties of 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole?
3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole has a molecular weight of 227.61 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-5-methyl-4-nitro-1H-pyrazole is sourced from PubChem (CID 12997080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).