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

C12H15N5O — CID 6154697

IUPAC(E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCc2cnn(C)c2)cn1
InChIInChI=1S/C12H15N5O/c1-16-8-10(6-14-16)3-4-12(18)13-5-11-7-15-17(2)9-11/h3-4,6-9H,5H2,1-2H3,(H,13,18)/b4-3+
InChIKeyDMUSTYCNUYJDMF-ONEGZZNKSA-N
MW245.29 g/mol
LogP0.48
Rot. Bonds4

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

(E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 6154697) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID6154697
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name(E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCc2cnn(C)c2)cn1
InChIInChI=1S/C12H15N5O/c1-16-8-10(6-14-16)3-4-12(18)13-5-11-7-15-17(2)9-11/h3-4,6-9H,5H2,1-2H3,(H,13,18)/b4-3+
InChIKeyDMUSTYCNUYJDMF-ONEGZZNKSA-N
XLogP0.48
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.48
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-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (CID 6154697) is (E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is Cn1cc(/C=C/C(=O)NCc2cnn(C)c2)cn1.
What is the InChIKey of (E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is DMUSTYCNUYJDMF-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15N5O/c1-16-8-10(6-14-16)3-4-12(18)13-5-11-7-15-17(2)9-11/h3-4,6-9H,5H2,1-2H3,(H,13,18)/b4-3+.
What are the key properties of (E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 245.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 6154697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).