(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide

C15H25N5O — CID 70267398

IUPAC(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide
SMILESC/C(=C\N1CCNCC1C)C(=O)NCc1cn(C)nc1C
InChIInChI=1S/C15H25N5O/c1-11(9-20-6-5-16-7-12(20)2)15(21)17-8-14-10-19(4)18-13(14)3/h9-10,12,16H,5-8H2,1-4H3,(H,17,21)/b11-9+
InChIKeyBFJOTDWJWMOYOX-PKNBQFBNSA-N
MW291.40 g/mol
LogP0.54
Rot. Bonds4

About (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide

(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 70267398) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide
PubChem CID70267398
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide
SMILESC/C(=C\N1CCNCC1C)C(=O)NCc1cn(C)nc1C
InChIInChI=1S/C15H25N5O/c1-11(9-20-6-5-16-7-12(20)2)15(21)17-8-14-10-19(4)18-13(14)3/h9-10,12,16H,5-8H2,1-4H3,(H,17,21)/b11-9+
InChIKeyBFJOTDWJWMOYOX-PKNBQFBNSA-N
XLogP0.54
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide (CID 70267398) is (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide is C/C(=C\N1CCNCC1C)C(=O)NCc1cn(C)nc1C.
What is the InChIKey of (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is BFJOTDWJWMOYOX-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H25N5O/c1-11(9-20-6-5-16-7-12(20)2)15(21)17-8-14-10-19(4)18-13(14)3/h9-10,12,16H,5-8H2,1-4H3,(H,17,21)/b11-9+.
What are the key properties of (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide?
(E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 291.40 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 70267398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).