4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole

C8H8ClN5O2 — CID 17025910

IUPAC4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCn1cc(Cn2cc(Cl)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C8H8ClN5O2/c1-12-3-6(2-10-12)4-13-5-7(9)8(11-13)14(15)16/h2-3,5H,4H2,1H3
InChIKeyGYRRQRFTSWEFNL-UHFFFAOYSA-N
MW241.64 g/mol
LogP1.23
Rot. Bonds3

About 4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole

4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole (PubChem CID 17025910) has the molecular formula C8H8ClN5O2 and a molecular weight of 241.64 g/mol. Its IUPAC name is 4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole
PubChem CID17025910
Molecular FormulaC8H8ClN5O2
Molecular Weight241.64 g/mol
Exact Mass241.04
IUPAC Name4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCn1cc(Cn2cc(Cl)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C8H8ClN5O2/c1-12-3-6(2-10-12)4-13-5-7(9)8(11-13)14(15)16/h2-3,5H,4H2,1H3
InChIKeyGYRRQRFTSWEFNL-UHFFFAOYSA-N
XLogP1.23
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole?
The IUPAC name of 4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole (CID 17025910) is 4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole is Cn1cc(Cn2cc(Cl)c([N+](=O)[O-])n2)cn1.
What is the InChIKey of 4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole?
The InChIKey is GYRRQRFTSWEFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O2/c1-12-3-6(2-10-12)4-13-5-7(9)8(11-13)14(15)16/h2-3,5H,4H2,1H3.
What are the key properties of 4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole?
4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole has a molecular weight of 241.64 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole is sourced from PubChem (CID 17025910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).