methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate

C13H19N3O4 — CID 82702110

IUPACmethyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate
SMILESCCc1nn(C/C=C(/C)C(=O)OC)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-5-10-12(16(18)19)11(6-2)15(14-10)8-7-9(3)13(17)20-4/h7H,5-6,8H2,1-4H3/b9-7-
InChIKeySUXQZTXRUUPSAN-CLFYSBASSA-N
MW281.31 g/mol
LogP2.04
Rot. Bonds6

About methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate

methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate (PubChem CID 82702110) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate
PubChem CID82702110
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate
SMILESCCc1nn(C/C=C(/C)C(=O)OC)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-5-10-12(16(18)19)11(6-2)15(14-10)8-7-9(3)13(17)20-4/h7H,5-6,8H2,1-4H3/b9-7-
InChIKeySUXQZTXRUUPSAN-CLFYSBASSA-N
XLogP2.04
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid
CID 82702988
1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
CID 82702460
6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
CID 82702085
1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone
CID 82702620
1-amino-3-(3,5-diethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 82702198
3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 82702935
3-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 82702155
1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
CID 112745302
4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol
CID 82702221
1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole
CID 107391393
2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide
CID 82702635
[5-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 82702320

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate (CID 82702110) is methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate is CCc1nn(C/C=C(/C)C(=O)OC)c(CC)c1[N+](=O)[O-].
What is the InChIKey of methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate?
The InChIKey is SUXQZTXRUUPSAN-CLFYSBASSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-5-10-12(16(18)19)11(6-2)15(14-10)8-7-9(3)13(17)20-4/h7H,5-6,8H2,1-4H3/b9-7-.
What are the key properties of methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate?
methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate has a molecular weight of 281.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 82702110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).