ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate

C16H20ClN5O3S — CID 55642506

IUPACethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C16H20ClN5O3S/c1-5-25-16(24)13-15(26-21-19-13)18-12(23)7-6-11-10(4)20-22(14(11)17)8-9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,23)/b7-6+
InChIKeyOQLSIXRIPNNDNA-VOTSOKGWSA-N
MW397.89 g/mol
LogP3.18
Rot. Bonds7

About ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate (PubChem CID 55642506) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate
PubChem CID55642506
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Nameethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C16H20ClN5O3S/c1-5-25-16(24)13-15(26-21-19-13)18-12(23)7-6-11-10(4)20-22(14(11)17)8-9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,23)/b7-6+
InChIKeyOQLSIXRIPNNDNA-VOTSOKGWSA-N
XLogP3.18
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8762851
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 46633180
(E)-N-(2-chloro-4-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 26244997
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370114
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
4-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]-N-methylbenzamide
CID 9158462
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)prop-2-enamide
CID 55603922
(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 46512367
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,5-difluorophenyl)prop-2-enamide
CID 18230743
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43000304
N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 72692248

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate (CID 55642506) is ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl.
What is the InChIKey of ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate?
The InChIKey is OQLSIXRIPNNDNA-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-5-25-16(24)13-15(26-21-19-13)18-12(23)7-6-11-10(4)20-22(14(11)17)8-9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,23)/b7-6+.
What are the key properties of ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate has a molecular weight of 397.89 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55642506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).