(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide

C24H27N5O2 — CID 126568664

IUPAC(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CCN3CCOCC3)cc2)cn1
InChIInChI=1S/C24H27N5O2/c1-28-18-21(17-26-28)23-8-10-25-16-20(23)4-7-24(30)27-22-5-2-19(3-6-22)9-11-29-12-14-31-15-13-29/h2-8,10,16-18H,9,11-15H2,1H3,(H,27,30)/b7-4+
InChIKeyWSDZECDPBRWJNN-QPJJXVBHSA-N
MW417.51 g/mol
LogP3.01
Rot. Bonds7

About (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide

(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide (PubChem CID 126568664) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
PubChem CID126568664
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CCN3CCOCC3)cc2)cn1
InChIInChI=1S/C24H27N5O2/c1-28-18-21(17-26-28)23-8-10-25-16-20(23)4-7-24(30)27-22-5-2-19(3-6-22)9-11-29-12-14-31-15-13-29/h2-8,10,16-18H,9,11-15H2,1H3,(H,27,30)/b7-4+
InChIKeyWSDZECDPBRWJNN-QPJJXVBHSA-N
XLogP3.01
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide (CID 126568664) is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CCN3CCOCC3)cc2)cn1.
What is the InChIKey of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide?
The InChIKey is WSDZECDPBRWJNN-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28-18-21(17-26-28)23-8-10-25-16-20(23)4-7-24(30)27-22-5-2-19(3-6-22)9-11-29-12-14-31-15-13-29/h2-8,10,16-18H,9,11-15H2,1H3,(H,27,30)/b7-4+.
What are the key properties of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide?
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide has a molecular weight of 417.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126568664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).