ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate

C19H24N4O4 — CID 140772778

IUPACethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(NC(=O)OC(C)(C)C)cc1-c1cnn(C)c1
InChIInChI=1S/C19H24N4O4/c1-6-26-17(24)8-7-13-10-20-16(22-18(25)27-19(2,3)4)9-15(13)14-11-21-23(5)12-14/h7-12H,6H2,1-5H3,(H,20,22,25)/b8-7+
InChIKeyCMZDSSWLMYBPIW-BQYQJAHWSA-N
MW372.43 g/mol
LogP3.41
Rot. Bonds5

About ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate (PubChem CID 140772778) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate
PubChem CID140772778
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nameethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(NC(=O)OC(C)(C)C)cc1-c1cnn(C)c1
InChIInChI=1S/C19H24N4O4/c1-6-26-17(24)8-7-13-10-20-16(22-18(25)27-19(2,3)4)9-15(13)14-11-21-23(5)12-14/h7-12H,6H2,1-5H3,(H,20,22,25)/b8-7+
InChIKeyCMZDSSWLMYBPIW-BQYQJAHWSA-N
XLogP3.41
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

tert-butyl N-[5-amino-4-methyl-3-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamate
CID 156562576
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
CID 165379044
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(4-formyl-5-pyridin-4-yl-2-pyridinyl)carbamate
CID 162625012
ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
CID 175668642
tert-butyl N-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)carbamate
CID 170899240
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
tert-butyl N-[1-acetyl-4-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-5-yl]carbamate
CID 156539845
ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 67067542
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate (CID 140772778) is ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(NC(=O)OC(C)(C)C)cc1-c1cnn(C)c1.
What is the InChIKey of ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate?
The InChIKey is CMZDSSWLMYBPIW-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-6-26-17(24)8-7-13-10-20-16(22-18(25)27-19(2,3)4)9-15(13)14-11-21-23(5)12-14/h7-12H,6H2,1-5H3,(H,20,22,25)/b8-7+.
What are the key properties of ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate has a molecular weight of 372.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 140772778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).