1-butyl-5-chloro-4-nitro-3-propylpyrazole

C10H16ClN3O2 — CID 66021399

IUPAC1-butyl-5-chloro-4-nitro-3-propylpyrazole
SMILESCCCCn1nc(CCC)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H16ClN3O2/c1-3-5-7-13-10(11)9(14(15)16)8(12-13)6-4-2/h3-7H2,1-2H3
InChIKeyGMTZPUQEHYFGIK-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.20
Rot. Bonds6

About 1-butyl-5-chloro-4-nitro-3-propylpyrazole

1-butyl-5-chloro-4-nitro-3-propylpyrazole (PubChem CID 66021399) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-butyl-5-chloro-4-nitro-3-propylpyrazole.

Molecular Properties

Compound Name1-butyl-5-chloro-4-nitro-3-propylpyrazole
PubChem CID66021399
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name1-butyl-5-chloro-4-nitro-3-propylpyrazole
SMILESCCCCn1nc(CCC)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H16ClN3O2/c1-3-5-7-13-10(11)9(14(15)16)8(12-13)6-4-2/h3-7H2,1-2H3
InChIKeyGMTZPUQEHYFGIK-UHFFFAOYSA-N
XLogP3.20
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.20
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
5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole
CID 66020170
5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole
CID 66014301
4-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-6-methylpyrimidine
CID 66021833
2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole
CID 66014520
N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019608
1-methoxy-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propan-2-one
CID 66019100
1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide
CID 174772195
3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile
CID 66021591
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloro-4-nitro-3-propylpyrazole?
The IUPAC name of 1-butyl-5-chloro-4-nitro-3-propylpyrazole (CID 66021399) is 1-butyl-5-chloro-4-nitro-3-propylpyrazole.
What is the SMILES notation for 1-butyl-5-chloro-4-nitro-3-propylpyrazole?
The canonical SMILES for 1-butyl-5-chloro-4-nitro-3-propylpyrazole is CCCCn1nc(CCC)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-butyl-5-chloro-4-nitro-3-propylpyrazole?
The InChIKey is GMTZPUQEHYFGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-3-5-7-13-10(11)9(14(15)16)8(12-13)6-4-2/h3-7H2,1-2H3.
What are the key properties of 1-butyl-5-chloro-4-nitro-3-propylpyrazole?
1-butyl-5-chloro-4-nitro-3-propylpyrazole has a molecular weight of 245.71 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-4-nitro-3-propylpyrazole is sourced from PubChem (CID 66021399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).