5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole

C10H16ClN3O2 — CID 66020170

IUPAC5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole
SMILESCCc1nn(CCC(C)C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H16ClN3O2/c1-4-8-9(14(15)16)10(11)13(12-8)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyFDLDTUUBOIIROR-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.05
Rot. Bonds5

About 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole

5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole (PubChem CID 66020170) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole
PubChem CID66020170
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole
SMILESCCc1nn(CCC(C)C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H16ClN3O2/c1-4-8-9(14(15)16)10(11)13(12-8)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyFDLDTUUBOIIROR-UHFFFAOYSA-N
XLogP3.05
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole
CID 66014317
1-butyl-5-chloro-4-nitro-3-propylpyrazole
CID 66021399
1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
CID 66014509
3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine
CID 66016186
5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
CID 82692784
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224
5-chloro-4-ethyl-3-methyl-1-(3-methylbutyl)pyrazole
CID 66020171
3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 82702935
1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
CID 82702460
1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide
CID 174772195
6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
CID 82702085
3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
CID 130557668

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole?
The IUPAC name of 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole (CID 66020170) is 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole.
What is the SMILES notation for 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole?
The canonical SMILES for 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole is CCc1nn(CCC(C)C)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole?
The InChIKey is FDLDTUUBOIIROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-4-8-9(14(15)16)10(11)13(12-8)6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole?
5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole has a molecular weight of 245.71 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole is sourced from PubChem (CID 66020170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).