5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole

C12H20ClN3O2 — CID 66011378

IUPAC5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
SMILESCCC(Cl)C(C)c1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C12H20ClN3O2/c1-6-9(13)8(4)11-12(16(17)18)10(7(2)3)14-15(11)5/h7-9H,6H2,1-5H3
InChIKeyBHGNKXHIZATBRZ-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.57
Rot. Bonds5

About 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole

5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole (PubChem CID 66011378) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
PubChem CID66011378
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
SMILESCCC(Cl)C(C)c1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C12H20ClN3O2/c1-6-9(13)8(4)11-12(16(17)18)10(7(2)3)14-15(11)5/h7-9H,6H2,1-5H3
InChIKeyBHGNKXHIZATBRZ-UHFFFAOYSA-N
XLogP3.57
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66012343
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
CID 66012930
5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66013331
4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
CID 104571756
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
N,4-dimethyl-3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-2-amine
CID 66012148
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole
CID 66018722
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine
CID 66017358

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
The IUPAC name of 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole (CID 66011378) is 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
The canonical SMILES for 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole is CCC(Cl)C(C)c1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
The InChIKey is BHGNKXHIZATBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-6-9(13)8(4)11-12(16(17)18)10(7(2)3)14-15(11)5/h7-9H,6H2,1-5H3.
What are the key properties of 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole has a molecular weight of 273.76 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole is sourced from PubChem (CID 66011378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).