1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole

C9H10ClN5O2 — CID 19620186

IUPAC1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cn2cc(Cl)cn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN5O2/c1-6-9(15(16)17)7(2)14(12-6)5-13-4-8(10)3-11-13/h3-4H,5H2,1-2H3
InChIKeyHCFQFIBEMKXQGI-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.76
Rot. Bonds3

About 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole

1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 19620186) has the molecular formula C9H10ClN5O2 and a molecular weight of 255.66 g/mol. Its IUPAC name is 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID19620186
Molecular FormulaC9H10ClN5O2
Molecular Weight255.66 g/mol
Exact Mass255.05
IUPAC Name1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cn2cc(Cl)cn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN5O2/c1-6-9(15(16)17)7(2)14(12-6)5-13-4-8(10)3-11-13/h3-4H,5H2,1-2H3
InChIKeyHCFQFIBEMKXQGI-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

1,1'-Methylenebis(3,5-dimethyl-4-nitro-1H-pyrazole)
CID 71337454
1-[(4-chloro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
CID 19616935
1-(4-chloro-1H-pyrazol-1-yl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butan-1-one
CID 1510940
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
1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-4-amine
CID 17024649
4-Chloro-3,5-dimethyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19620183
N-methyl-N-[(4-nitropyrazol-1-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 22196621
N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 36745824
5-[(4-Chloro-3-nitropyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole
CID 65852125
5-[(4-Chloro-3-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
CID 65852318
3-Methyl-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 71668443

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole (CID 19620186) is 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole is Cc1nn(Cn2cc(Cl)cn2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is HCFQFIBEMKXQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2/c1-6-9(15(16)17)7(2)14(12-6)5-13-4-8(10)3-11-13/h3-4H,5H2,1-2H3.
What are the key properties of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole?
1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole 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 1-[(4-chloropyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 19620186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).