4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole

C9H10ClN5O2 — CID 17025997

IUPAC4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1Cn1ncc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN5O2/c1-6-7(4-13(2)12-6)5-14-9(15(16)17)8(10)3-11-14/h3-4H,5H2,1-2H3
InChIKeyIVWQBUXNUPZSMU-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.53
Rot. Bonds3

About 4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole

4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole (PubChem CID 17025997) has the molecular formula C9H10ClN5O2 and a molecular weight of 255.66 g/mol. Its IUPAC name is 4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
PubChem CID17025997
Molecular FormulaC9H10ClN5O2
Molecular Weight255.66 g/mol
Exact Mass255.05
IUPAC Name4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1Cn1ncc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN5O2/c1-6-7(4-13(2)12-6)5-14-9(15(16)17)8(10)3-11-14/h3-4H,5H2,1-2H3
InChIKeyIVWQBUXNUPZSMU-UHFFFAOYSA-N
XLogP1.53
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.53
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-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole (CID 17025997) is 4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole is Cc1nn(C)cc1Cn1ncc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole?
The InChIKey is IVWQBUXNUPZSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2/c1-6-7(4-13(2)12-6)5-14-9(15(16)17)8(10)3-11-14/h3-4H,5H2,1-2H3.
What are the key properties of 4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole?
4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole has a molecular weight of 255.66 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 17025997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).