(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C19H19Cl2N5O — CID 93029311

IUPAC(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)/C=C\c1cnn(C)c1
InChIInChI=1S/C19H19Cl2N5O/c1-12-19(23-18(27)7-5-15-9-22-25(3)10-15)13(2)26(24-12)11-14-4-6-16(20)17(21)8-14/h4-10H,11H2,1-3H3,(H,23,27)/b7-5-
InChIKeyFVFHKBWSGDYOMJ-ALCCZGGFSA-N
MW404.30 g/mol
LogP4.24
Rot. Bonds5

About (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 93029311) has the molecular formula C19H19Cl2N5O and a molecular weight of 404.30 g/mol. Its IUPAC name is (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID93029311
Molecular FormulaC19H19Cl2N5O
Molecular Weight404.30 g/mol
Exact Mass403.10
IUPAC Name(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)/C=C\c1cnn(C)c1
InChIInChI=1S/C19H19Cl2N5O/c1-12-19(23-18(27)7-5-15-9-22-25(3)10-15)13(2)26(24-12)11-14-4-6-16(20)17(21)8-14/h4-10H,11H2,1-3H3,(H,23,27)/b7-5-
InChIKeyFVFHKBWSGDYOMJ-ALCCZGGFSA-N
XLogP4.24
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.24
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

(E)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337874
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 1235990
(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19338641
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19347004
(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide
CID 35278647
(E)-3-(1-methylpyrazol-4-yl)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 19393377
(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337452
(E)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19337875
(E)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 19335694
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19411981
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19503515
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 3623395

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 93029311) is (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)/C=C\c1cnn(C)c1.
What is the InChIKey of (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is FVFHKBWSGDYOMJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C19H19Cl2N5O/c1-12-19(23-18(27)7-5-15-9-22-25(3)10-15)13(2)26(24-12)11-14-4-6-16(20)17(21)8-14/h4-10H,11H2,1-3H3,(H,23,27)/b7-5-.
What are the key properties of (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 404.30 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 93029311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).