4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole

C10H12ClN5O2 — CID 17025940

IUPAC4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCCn1ncc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1C
InChIInChI=1S/C10H12ClN5O2/c1-3-15-7(2)8(4-12-15)5-14-6-9(11)10(13-14)16(17)18/h4,6H,3,5H2,1-2H3
InChIKeyJTCSTFYECFFGRX-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.02
Rot. Bonds4

About 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole

4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole (PubChem CID 17025940) has the molecular formula C10H12ClN5O2 and a molecular weight of 269.69 g/mol. Its IUPAC name is 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole
PubChem CID17025940
Molecular FormulaC10H12ClN5O2
Molecular Weight269.69 g/mol
Exact Mass269.07
IUPAC Name4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCCn1ncc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1C
InChIInChI=1S/C10H12ClN5O2/c1-3-15-7(2)8(4-12-15)5-14-6-9(11)10(13-14)16(17)18/h4,6H,3,5H2,1-2H3
InChIKeyJTCSTFYECFFGRX-UHFFFAOYSA-N
XLogP2.02
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.02
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-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole?
The IUPAC name of 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole (CID 17025940) is 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole is CCn1ncc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1C.
What is the InChIKey of 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole?
The InChIKey is JTCSTFYECFFGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2/c1-3-15-7(2)8(4-12-15)5-14-6-9(11)10(13-14)16(17)18/h4,6H,3,5H2,1-2H3.
What are the key properties of 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole?
4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole has a molecular weight of 269.69 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-nitropyrazole is sourced from PubChem (CID 17025940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).