(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide

C19H14Cl3N3O — CID 19406967

IUPAC(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H14Cl3N3O/c20-15-5-2-1-4-13(15)8-9-19(26)23-18-10-11-25(24-18)12-14-16(21)6-3-7-17(14)22/h1-11H,12H2,(H,23,24,26)/b9-8+
InChIKeyCHMCRWYVDOUZSN-CMDGGOBGSA-N
MW406.70 g/mol
LogP5.54
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 19406967) has the molecular formula C19H14Cl3N3O and a molecular weight of 406.70 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
PubChem CID19406967
Molecular FormulaC19H14Cl3N3O
Molecular Weight406.70 g/mol
Exact Mass405.02
IUPAC Name(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H14Cl3N3O/c20-15-5-2-1-4-13(15)8-9-19(26)23-18-10-11-25(24-18)12-14-16(21)6-3-7-17(14)22/h1-11H,12H2,(H,23,24,26)/b9-8+
InChIKeyCHMCRWYVDOUZSN-CMDGGOBGSA-N
XLogP5.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929654
(E)-3-(2-chlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929356
(E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6025623
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
(Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19285719
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285781
3-(2,3-dichlorophenyl)-N-[1-(5,5-difluorohexyl)pyrazol-3-yl]prop-2-enamide
CID 66929003
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
(E)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)prop-2-enamide
CID 19287743

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide (CID 19406967) is (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1ccn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The InChIKey is CHMCRWYVDOUZSN-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H14Cl3N3O/c20-15-5-2-1-4-13(15)8-9-19(26)23-18-10-11-25(24-18)12-14-16(21)6-3-7-17(14)22/h1-11H,12H2,(H,23,24,26)/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 406.70 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 19406967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).