4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole

C10H12ClN5O2 — CID 17025989

IUPAC4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1cc(Cn2cc(Cl)c([N+](=O)[O-])n2)c(C)n1
InChIInChI=1S/C10H12ClN5O2/c1-3-14-4-8(7(2)12-14)5-15-6-9(11)10(13-15)16(17)18/h4,6H,3,5H2,1-2H3
InChIKeyBSPUZWABHIGJEW-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.02
Rot. Bonds4

About 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole (PubChem CID 17025989) has the molecular formula C10H12ClN5O2 and a molecular weight of 269.69 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole
PubChem CID17025989
Molecular FormulaC10H12ClN5O2
Molecular Weight269.69 g/mol
Exact Mass269.07
IUPAC Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1cc(Cn2cc(Cl)c([N+](=O)[O-])n2)c(C)n1
InChIInChI=1S/C10H12ClN5O2/c1-3-14-4-8(7(2)12-14)5-15-6-9(11)10(13-15)16(17)18/h4,6H,3,5H2,1-2H3
InChIKeyBSPUZWABHIGJEW-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-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole (CID 17025989) is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole is CCn1cc(Cn2cc(Cl)c([N+](=O)[O-])n2)c(C)n1.
What is the InChIKey of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole?
The InChIKey is BSPUZWABHIGJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2/c1-3-14-4-8(7(2)12-14)5-15-6-9(11)10(13-15)16(17)18/h4,6H,3,5H2,1-2H3.
What are the key properties of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole?
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole 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-[(4-chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 17025989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).