(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C28H23N5O2 — CID 98918748

IUPAC(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C28H23N5O2/c1-3-21-9-7-11-24(17-21)30-26(34)20-32(2)27(35)15-14-23-19-33(25-12-5-4-6-13-25)31-28(23)22-10-8-16-29-18-22/h1,4-19H,20H2,2H3,(H,30,34)/b15-14+
InChIKeyBSZKFJKTVFINIK-CCEZHUSRSA-N
MW461.53 g/mol
LogP4.03
Rot. Bonds7

About (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 98918748) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID98918748
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Name(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C28H23N5O2/c1-3-21-9-7-11-24(17-21)30-26(34)20-32(2)27(35)15-14-23-19-33(25-12-5-4-6-13-25)31-28(23)22-10-8-16-29-18-22/h1,4-19H,20H2,2H3,(H,30,34)/b15-14+
InChIKeyBSZKFJKTVFINIK-CCEZHUSRSA-N
XLogP4.03
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 30779165
3-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770992
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
(E)-N-(3-nitrophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9411141
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
(E)-N-butyl-N-ethyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35744788
N-cyclohexyl-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 4784426
(E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 26665432
3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide
CID 103599730
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 75671414
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide
CID 55675361
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 98918748) is (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is C#Cc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1.
What is the InChIKey of (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is BSZKFJKTVFINIK-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H23N5O2/c1-3-21-9-7-11-24(17-21)30-26(34)20-32(2)27(35)15-14-23-19-33(25-12-5-4-6-13-25)31-28(23)22-10-8-16-29-18-22/h1,4-19H,20H2,2H3,(H,30,34)/b15-14+.
What are the key properties of (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 461.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 98918748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).