4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate

C8H9ClN3O4- — CID 4138567

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)[O-]
InChIInChI=1S/C8H10ClN3O4/c1-5-7(9)8(12(15)16)10-11(5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)/p-1
InChIKeyUHDDZDBGJPLMET-UHFFFAOYSA-M
MW246.63 g/mol
LogP0.28
Rot. Bonds5

About 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate (PubChem CID 4138567) has the molecular formula C8H9ClN3O4- and a molecular weight of 246.63 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate
PubChem CID4138567
Molecular FormulaC8H9ClN3O4-
Molecular Weight246.63 g/mol
Exact Mass246.03
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)[O-]
InChIInChI=1S/C8H10ClN3O4/c1-5-7(9)8(12(15)16)10-11(5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)/p-1
InChIKeyUHDDZDBGJPLMET-UHFFFAOYSA-M
XLogP0.28
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.63
LogP ≤ 50.28
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

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
CID 776524
4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
CID 4138565
(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1279585
Methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate
CID 130340577
Ethyl 2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 722520
4-(5-Methyl-3-nitropyrazol-1-yl)butanoate
CID 4138564
2-(4-Chloro-5-methyl-3-nitropyrazol-1-yl)acetate
CID 5164206
ethyl 4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoate
CID 19616398
4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
CID 25220761
4-(4-chloro-3-methyl-5-nitro-1H-pyrazol-1-yl)butanoic acid
CID 25220762
methyl (4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 25247775

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate (CID 4138567) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate is Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)[O-].
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate?
The InChIKey is UHDDZDBGJPLMET-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10ClN3O4/c1-5-7(9)8(12(15)16)10-11(5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)/p-1.
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate has a molecular weight of 246.63 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoate is sourced from PubChem (CID 4138567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).