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

C9H10ClN5O2 — CID 19620183

IUPAC4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1nn(Cn2cc([N+](=O)[O-])cn2)c(C)c1Cl
InChIInChI=1S/C9H10ClN5O2/c1-6-9(10)7(2)14(12-6)5-13-4-8(3-11-13)15(16)17/h3-4H,5H2,1-2H3
InChIKeyOACNKZCBWSXHAF-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.76
Rot. Bonds3

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

4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 19620183) has the molecular formula C9H10ClN5O2 and a molecular weight of 255.66 g/mol. Its IUPAC name is 4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID19620183
Molecular FormulaC9H10ClN5O2
Molecular Weight255.66 g/mol
Exact Mass255.05
IUPAC Name4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1nn(Cn2cc([N+](=O)[O-])cn2)c(C)c1Cl
InChIInChI=1S/C9H10ClN5O2/c1-6-9(10)7(2)14(12-6)5-13-4-8(3-11-13)15(16)17/h3-4H,5H2,1-2H3
InChIKeyOACNKZCBWSXHAF-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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-3,5-dimethyl-1-[4-(4-nitro-1H-pyrazol-1-yl)butanoyl]-1H-pyrazole
CID 4916306
4-chloro-3,5-dimethyl-1-[(4-nitro-1H-pyrazol-1-yl)acetyl]-1H-pyrazole
CID 1258011
1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 4916311
1-[(4-chloro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
CID 19616935
3,5-Dimethyl-1-[(1-methyl-1H-pyrazol-3-yl)methyl]-4-nitro-1H-pyrazole
CID 118171358
1-(3,5-Dimethyl-pyrazol-1-ylmethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 7018547
(2R)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one
CID 7319557
(2S)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one
CID 7319558
1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-4-amine
CID 17024649
1,3,5-trimethyl-4-[(4-nitro-1H-pyrazol-1-yl)methyl]-1H-pyrazole
CID 17025992
1-[(4-Chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 19620186
1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[(4-nitropyrazol-1-yl)methyl]methanamine
CID 22196326

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (CID 19620183) is 4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is Cc1nn(Cn2cc([N+](=O)[O-])cn2)c(C)c1Cl.
What is the InChIKey of 4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is OACNKZCBWSXHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2/c1-6-9(10)7(2)14(12-6)5-13-4-8(3-11-13)15(16)17/h3-4H,5H2,1-2H3.
What are the key properties of 4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 255.66 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 19620183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).