methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate

C14H20ClN3O3 — CID 146099643

IUPACmethyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C14H20ClN3O3/c1-9(2)8-18-13(15)12(10(3)17-18)14(20)16-7-5-6-11(19)21-4/h5-6,9H,7-8H2,1-4H3,(H,16,20)/b6-5+
InChIKeyBDDZAKVWSNAUHR-AATRIKPKSA-N
MW313.79 g/mol
LogP1.96
Rot. Bonds6

About methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate

methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate (PubChem CID 146099643) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate
PubChem CID146099643
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Namemethyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C14H20ClN3O3/c1-9(2)8-18-13(15)12(10(3)17-18)14(20)16-7-5-6-11(19)21-4/h5-6,9H,7-8H2,1-4H3,(H,16,20)/b6-5+
InChIKeyBDDZAKVWSNAUHR-AATRIKPKSA-N
XLogP1.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]but-2-enoate
CID 146099624
5-chloro-N-[4-(diethylamino)phenyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 27229200
propyl 4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoate
CID 29211303
5-chloro-N-(3-chloro-4-methylphenyl)-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 26087171
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 9115826
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904530
(4,6-diamino-1,3,5-triazin-2-yl)methyl 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8603378
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904217
(2-benzamido-2-oxoethyl) 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904379
[2-(4-acetamidophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904346
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577061

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate (CID 146099643) is methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1c(C)nn(CC(C)C)c1Cl.
What is the InChIKey of methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate?
The InChIKey is BDDZAKVWSNAUHR-AATRIKPKSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-9(2)8-18-13(15)12(10(3)17-18)14(20)16-7-5-6-11(19)21-4/h5-6,9H,7-8H2,1-4H3,(H,16,20)/b6-5+.
What are the key properties of methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate has a molecular weight of 313.79 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 146099643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).