4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid

C12H17N3O4 — CID 82702988

IUPAC4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid
SMILESCCc1nn(CC(C)=CC(=O)O)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-4-9-12(15(18)19)10(5-2)14(13-9)7-8(3)6-11(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyNEQJRFNCPBELDD-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.95
Rot. Bonds6

About 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid

4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid (PubChem CID 82702988) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid
PubChem CID82702988
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid
SMILESCCc1nn(CC(C)=CC(=O)O)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-4-9-12(15(18)19)10(5-2)14(13-9)7-8(3)6-11(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyNEQJRFNCPBELDD-UHFFFAOYSA-N
XLogP1.95
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid (CID 82702988) is 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid is CCc1nn(CC(C)=CC(=O)O)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is NEQJRFNCPBELDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-4-9-12(15(18)19)10(5-2)14(13-9)7-8(3)6-11(16)17/h6H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid?
4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 82702988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).