(E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide

C25H20Cl2N4O2 — CID 108756175

IUPAC(E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)n(-c2ncc(Cl)cc2Cl)n1
InChIInChI=1S/C25H20Cl2N4O2/c1-17-13-23(31(30-17)25-22(27)14-20(26)15-28-25)29-24(32)12-9-18-7-10-21(11-8-18)33-16-19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,29,32)/b12-9+
InChIKeyWJGOCCINTSHSLG-FMIVXFBMSA-N
MW479.37 g/mol
LogP6.11
Rot. Bonds7

About (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide

(E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 108756175) has the molecular formula C25H20Cl2N4O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID108756175
Molecular FormulaC25H20Cl2N4O2
Molecular Weight479.37 g/mol
Exact Mass478.10
IUPAC Name(E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)n(-c2ncc(Cl)cc2Cl)n1
InChIInChI=1S/C25H20Cl2N4O2/c1-17-13-23(31(30-17)25-22(27)14-20(26)15-28-25)29-24(32)12-9-18-7-10-21(11-8-18)33-16-19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,29,32)/b12-9+
InChIKeyWJGOCCINTSHSLG-FMIVXFBMSA-N
XLogP6.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]urea
CID 108781467
N-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591319
2-(4-chlorophenoxy)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-2-methylpropanamide
CID 108756054
N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide
CID 108732627
(E)-N-(3-amino-4-chlorophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 28867666
(E)-N-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 51058015
N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 108756112
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191389
N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]pyridine-3-carboxamide
CID 108756056
(E)-N-(2-amino-4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 28867674
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 29194971
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 108756175) is (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)n(-c2ncc(Cl)cc2Cl)n1.
What is the InChIKey of (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is WJGOCCINTSHSLG-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2/c1-17-13-23(31(30-17)25-22(27)14-20(26)15-28-25)29-24(32)12-9-18-7-10-21(11-8-18)33-16-19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,29,32)/b12-9+.
What are the key properties of (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 479.37 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108756175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).