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

C13H18ClN5O2 — CID 82692784

IUPAC5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
SMILESCCc1nn(Cc2c(C)nn(C)c2Cl)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN5O2/c1-5-10-12(19(20)21)11(6-2)18(16-10)7-9-8(3)15-17(4)13(9)14/h5-7H2,1-4H3
InChIKeyYOLNNVDBDDCKNX-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.66
Rot. Bonds5

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

5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole (PubChem CID 82692784) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
PubChem CID82692784
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC Name5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
SMILESCCc1nn(Cc2c(C)nn(C)c2Cl)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN5O2/c1-5-10-12(19(20)21)11(6-2)18(16-10)7-9-8(3)15-17(4)13(9)14/h5-7H2,1-4H3
InChIKeyYOLNNVDBDDCKNX-UHFFFAOYSA-N
XLogP2.66
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.66
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

6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
CID 82702085
5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole
CID 66014317
3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 82702935
1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole
CID 107391393
5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole
CID 66020170
1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone
CID 82702620
1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
CID 82702460
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224
5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one
CID 61227542
[5-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 82702320
1-amino-3-(3,5-diethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 82702198
1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
CID 112745302

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole (CID 82692784) is 5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole is CCc1nn(Cc2c(C)nn(C)c2Cl)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole?
The InChIKey is YOLNNVDBDDCKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2/c1-5-10-12(19(20)21)11(6-2)18(16-10)7-9-8(3)15-17(4)13(9)14/h5-7H2,1-4H3.
What are the key properties of 5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole?
5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole has a molecular weight of 311.77 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 82692784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).