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

C9H10ClN5O2 — CID 17025896

IUPAC4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCCn1cc(Cn2cc(Cl)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C9H10ClN5O2/c1-2-13-4-7(3-11-13)5-14-6-8(10)9(12-14)15(16)17/h3-4,6H,2,5H2,1H3
InChIKeySGWOZEKDWAJMLJ-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.71
Rot. Bonds4

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

4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole (PubChem CID 17025896) has the molecular formula C9H10ClN5O2 and a molecular weight of 255.66 g/mol. Its IUPAC name is 4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
PubChem CID17025896
Molecular FormulaC9H10ClN5O2
Molecular Weight255.66 g/mol
Exact Mass255.05
IUPAC Name4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCCn1cc(Cn2cc(Cl)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C9H10ClN5O2/c1-2-13-4-7(3-11-13)5-14-6-8(10)9(12-14)15(16)17/h3-4,6H,2,5H2,1H3
InChIKeySGWOZEKDWAJMLJ-UHFFFAOYSA-N
XLogP1.71
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.71
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-ethylpyrazol-4-yl)methyl]-3-nitropyrazole?
The IUPAC name of 4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole (CID 17025896) is 4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole is CCn1cc(Cn2cc(Cl)c([N+](=O)[O-])n2)cn1.
What is the InChIKey of 4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole?
The InChIKey is SGWOZEKDWAJMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2/c1-2-13-4-7(3-11-13)5-14-6-8(10)9(12-14)15(16)17/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole?
4-chloro-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole has a molecular weight of 255.66 g/mol, XLogP of 1.71, 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-ethylpyrazol-4-yl)methyl]-3-nitropyrazole is sourced from PubChem (CID 17025896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).