(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

C18H19N5O — CID 19337452

IUPAC(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cnn(C)c2)nn1Cc1ccccc1
InChIInChI=1S/C18H19N5O/c1-14-10-17(21-23(14)13-15-6-4-3-5-7-15)20-18(24)9-8-16-11-19-22(2)12-16/h3-12H,13H2,1-2H3,(H,20,21,24)/b9-8+
InChIKeyGITPNAWYXCEGDV-CMDGGOBGSA-N
MW321.38 g/mol
LogP2.63
Rot. Bonds5

About (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 19337452) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID19337452
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cnn(C)c2)nn1Cc1ccccc1
InChIInChI=1S/C18H19N5O/c1-14-10-17(21-23(14)13-15-6-4-3-5-7-15)20-18(24)9-8-16-11-19-22(2)12-16/h3-12H,13H2,1-2H3,(H,20,21,24)/b9-8+
InChIKeyGITPNAWYXCEGDV-CMDGGOBGSA-N
XLogP2.63
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.63
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)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide
CID 19392875
(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19338641
(E)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337874
(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 93029311
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 1235990
3-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498375
1-[2-[(1-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502770
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19339409
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19339410
(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19401081
6-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 61320435
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 19337452) is (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2cnn(C)c2)nn1Cc1ccccc1.
What is the InChIKey of (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is GITPNAWYXCEGDV-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19N5O/c1-14-10-17(21-23(14)13-15-6-4-3-5-7-15)20-18(24)9-8-16-11-19-22(2)12-16/h3-12H,13H2,1-2H3,(H,20,21,24)/b9-8+.
What are the key properties of (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19337452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).