methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate

C23H22N4O3S — CID 6128939

IUPACmethyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccc(C)cc2)s1
InChIInChI=1S/C23H22N4O3S/c1-4-5-18-11-19(23(29)30-3)22(31-18)26-21(28)16(12-24)10-17-13-25-27-20(17)15-8-6-14(2)7-9-15/h6-11,13H,4-5H2,1-3H3,(H,25,27)(H,26,28)/b16-10+
InChIKeyXLQFFURHWLFJMT-MHWRWJLKSA-N
MW434.52 g/mol
LogP4.73
Rot. Bonds7

About methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate

methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate (PubChem CID 6128939) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
PubChem CID6128939
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Namemethyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccc(C)cc2)s1
InChIInChI=1S/C23H22N4O3S/c1-4-5-18-11-19(23(29)30-3)22(31-18)26-21(28)16(12-24)10-17-13-25-27-20(17)15-8-6-14(2)7-9-15/h6-11,13H,4-5H2,1-3H3,(H,25,27)(H,26,28)/b16-10+
InChIKeyXLQFFURHWLFJMT-MHWRWJLKSA-N
XLogP4.73
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282
butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate
CID 75413608
N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51570841
(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 28740116
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
CID 6128854
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
CID 51138289
3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 4284285
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate
CID 4107402
(Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40609317

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate (CID 6128939) is methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate is CCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2cn[nH]c2-c2ccc(C)cc2)s1.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
The InChIKey is XLQFFURHWLFJMT-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-4-5-18-11-19(23(29)30-3)22(31-18)26-21(28)16(12-24)10-17-13-25-27-20(17)15-8-6-14(2)7-9-15/h6-11,13H,4-5H2,1-3H3,(H,25,27)(H,26,28)/b16-10+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 6128939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).