4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole

C9H10ClN5O2 — CID 19586099

IUPAC4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCc1c(Cn2cc(Cl)c([N+](=O)[O-])n2)cnn1C
InChIInChI=1S/C9H10ClN5O2/c1-6-7(3-11-13(6)2)4-14-5-8(10)9(12-14)15(16)17/h3,5H,4H2,1-2H3
InChIKeyLRLBKJAMEFUPEG-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.53
Rot. Bonds3

About 4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole

4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole (PubChem CID 19586099) has the molecular formula C9H10ClN5O2 and a molecular weight of 255.66 g/mol. Its IUPAC name is 4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole
PubChem CID19586099
Molecular FormulaC9H10ClN5O2
Molecular Weight255.66 g/mol
Exact Mass255.05
IUPAC Name4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCc1c(Cn2cc(Cl)c([N+](=O)[O-])n2)cnn1C
InChIInChI=1S/C9H10ClN5O2/c1-6-7(3-11-13(6)2)4-14-5-8(10)9(12-14)15(16)17/h3,5H,4H2,1-2H3
InChIKeyLRLBKJAMEFUPEG-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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Related Compounds

4-Chloro-1-((1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl)-1H-pyrazol-3-amine
CID 7176038
4-Chloro-1-((1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl)-1H-pyrazol-3-amine
CID 7176059
4-Chloro-1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)-1H-pyrazol-3-amine
CID 19616393
4-chloro-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-3-amine
CID 19616631
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 753115
4-chloro-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazole
CID 17025896
4-Chloro-1-[(1-methylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 17025910
4-chloro-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazole
CID 17025940
2-(4-Chloro-3-nitro-1H-pyrazol-1-YL)-N'~1~-[(5-fluoro-1,3-dimethyl-1H-pyrazol-4-YL)methylene]acetohydrazide
CID 119055894
3-(4-Chloro-3-nitro-1H-pyrazol-1-YL)-N'~1~-[(5-fluoro-1,3-dimethyl-1H-pyrazol-4-YL)methylene]propanohydrazide
CID 119055928
3-(4-chloro-3-nitropyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 124846758
2-(4-chloro-3-nitropyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124848192

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole?
The IUPAC name of 4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole (CID 19586099) is 4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole is Cc1c(Cn2cc(Cl)c([N+](=O)[O-])n2)cnn1C.
What is the InChIKey of 4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole?
The InChIKey is LRLBKJAMEFUPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2/c1-6-7(3-11-13(6)2)4-14-5-8(10)9(12-14)15(16)17/h3,5H,4H2,1-2H3.
What are the key properties of 4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole?
4-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole 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-chloro-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitropyrazole is sourced from PubChem (CID 19586099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).