(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide

C16H23N5O — CID 6247743

IUPAC(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2cnn(CC)c2C)c(C)n1
InChIInChI=1S/C16H23N5O/c1-5-20-11-15(12(3)19-20)9-17-16(22)8-7-14-10-18-21(6-2)13(14)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,17,22)/b8-7+
InChIKeySTYGQGFNTPWDKI-BQYQJAHWSA-N
MW301.39 g/mol
LogP2.07
Rot. Bonds6

About (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 6247743) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID6247743
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCn1cc(CNC(=O)/C=C/c2cnn(CC)c2C)c(C)n1
InChIInChI=1S/C16H23N5O/c1-5-20-11-15(12(3)19-20)9-17-16(22)8-7-14-10-18-21(6-2)13(14)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,17,22)/b8-7+
InChIKeySTYGQGFNTPWDKI-BQYQJAHWSA-N
XLogP2.07
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide (CID 6247743) is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide is CCn1cc(CNC(=O)/C=C/c2cnn(CC)c2C)c(C)n1.
What is the InChIKey of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is STYGQGFNTPWDKI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H23N5O/c1-5-20-11-15(12(3)19-20)9-17-16(22)8-7-14-10-18-21(6-2)13(14)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,17,22)/b8-7+.
What are the key properties of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 6247743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).