(E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine

C24H23N9O — CID 159381440

IUPAC(E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine
SMILESCN(C)/C=C/C(=O)c1cnn(-c2cccnc2)c1.c1cncc(-n2cc(-c3ccn[nH]3)cn2)c1
InChIInChI=1S/C13H14N4O.C11H9N5/c1-16(2)7-5-13(18)11-8-15-17(10-11)12-4-3-6-14-9-12;1-2-10(7-12-4-1)16-8-9(6-14-16)11-3-5-13-15-11/h3-10H,1-2H3;1-8H,(H,13,15)/b7-5+;
InChIKeyLKYPFLIDOZGJBB-GZOLSCHFSA-N
MW453.51 g/mol
LogP3.18
Rot. Bonds6

About (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine

(E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine (PubChem CID 159381440) has the molecular formula C24H23N9O and a molecular weight of 453.51 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine
PubChem CID159381440
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name(E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine
SMILESCN(C)/C=C/C(=O)c1cnn(-c2cccnc2)c1.c1cncc(-n2cc(-c3ccn[nH]3)cn2)c1
InChIInChI=1S/C13H14N4O.C11H9N5/c1-16(2)7-5-13(18)11-8-15-17(10-11)12-4-3-6-14-9-12;1-2-10(7-12-4-1)16-8-9(6-14-16)11-3-5-13-15-11/h3-10H,1-2H3;1-8H,(H,13,15)/b7-5+;
InChIKeyLKYPFLIDOZGJBB-GZOLSCHFSA-N
XLogP3.18
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US10435405, Example 65
CID 134327875
5-(1-methylpyrazol-4-yl)-3-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 71254308
5-methyl-2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;2,2,2-trifluoroethanamine;4,4,4-trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one;chloride
CID 160406958
N-[5-[1-(2-fluoro-2-methylpropyl)pyrazolo[4,3-c]pyridin-6-yl]-1H-pyrazol-4-yl]pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 177037851
N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-1-pyridin-3-ylpyrazole-4-carboxamide
CID 167862874
(1-ethyl-5-methylpyrazol-4-yl)-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 16670680
[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(5-pyridin-4-yl-1H-pyrazol-4-yl)methanone
CID 53561572
5-methyl-N,N-bis[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide
CID 71860011
(1-ethyl-3-methylpyrazol-4-yl)-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 92424421
(1,3-dimethylpyrazol-4-yl)-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 92424516
(1,5-dimethylpyrazol-4-yl)-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95797476
(1-ethylpyrazol-4-yl)-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95849227

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine?
The IUPAC name of (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine (CID 159381440) is (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine?
The canonical SMILES for (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine is CN(C)/C=C/C(=O)c1cnn(-c2cccnc2)c1.c1cncc(-n2cc(-c3ccn[nH]3)cn2)c1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine?
The InChIKey is LKYPFLIDOZGJBB-GZOLSCHFSA-N. The full InChI is InChI=1S/C13H14N4O.C11H9N5/c1-16(2)7-5-13(18)11-8-15-17(10-11)12-4-3-6-14-9-12;1-2-10(7-12-4-1)16-8-9(6-14-16)11-3-5-13-15-11/h3-10H,1-2H3;1-8H,(H,13,15)/b7-5+;.
What are the key properties of (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine?
(E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine has a molecular weight of 453.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(1-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one;3-[4-(1H-pyrazol-5-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 159381440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).