ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate

C26H22N4O3 — CID 46649884

IUPACethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C26H22N4O3/c1-2-33-24(31)15-12-19-10-13-21(14-11-19)28-26(32)23-18-30(22-8-4-3-5-9-22)29-25(23)20-7-6-16-27-17-20/h3-18H,2H2,1H3,(H,28,32)/b15-12+
InChIKeyYCRUAEJRCYSPQG-NTCAYCPXSA-N
MW438.49 g/mol
LogP4.76
Rot. Bonds7

About ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 46649884) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID46649884
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Nameethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
InChIInChI=1S/C26H22N4O3/c1-2-33-24(31)15-12-19-10-13-21(14-11-19)28-26(32)23-18-30(22-8-4-3-5-9-22)29-25(23)20-7-6-16-27-17-20/h3-18H,2H2,1H3,(H,28,32)/b15-12+
InChIKeyYCRUAEJRCYSPQG-NTCAYCPXSA-N
XLogP4.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]carbamate
CID 51218944
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 27167143
1-phenyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3-pyridin-3-ylpyrazole-4-carboxamide
CID 55969423
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
N-[4-(cyclopentylmethylamino)phenyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 56533831
N-[4-(furan-2-carbonylamino)phenyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 42014114
N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 55901579
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
N-(2,3-dimethylphenyl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 8714286
1-phenyl-3-pyridin-3-yl-N-[3-(pyridin-3-ylmethoxy)phenyl]pyrazole-4-carboxamide
CID 55804567
N-(2,5-dimethylphenyl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 8712640
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 46527452

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate (CID 46649884) is ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is YCRUAEJRCYSPQG-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-2-33-24(31)15-12-19-10-13-21(14-11-19)28-26(32)23-18-30(22-8-4-3-5-9-22)29-25(23)20-7-6-16-27-17-20/h3-18H,2H2,1H3,(H,28,32)/b15-12+.
What are the key properties of ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 438.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 46649884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).