1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene

C38H42ClN3O — CID 143373796

IUPAC1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene
SMILESC=CC.C=CC=C.CC.Cc1nn(C)cc1-c1ccc(C(=O)c2ccc(Cl)cc2)cn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H14ClN3O.C12H10.C4H6.C3H6.C2H6/c1-11-15(10-21(2)20-11)16-8-5-13(9-19-16)17(22)12-3-6-14(18)7-4-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-2;1-3-2;1-2/h3-10H,1-2H3;1-10H;3-4H,1-2H2;3H,1H2,2H3;1-2H3
InChIKeyALLRNXZBBARYOO-UHFFFAOYSA-N
MW592.23 g/mol
LogP10.61
Rot. Bonds5

About 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene

1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene (PubChem CID 143373796) has the molecular formula C38H42ClN3O and a molecular weight of 592.23 g/mol. Its IUPAC name is 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene.

Molecular Properties

Compound Name1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene
PubChem CID143373796
Molecular FormulaC38H42ClN3O
Molecular Weight592.23 g/mol
Exact Mass591.30
IUPAC Name1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene
SMILESC=CC.C=CC=C.CC.Cc1nn(C)cc1-c1ccc(C(=O)c2ccc(Cl)cc2)cn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H14ClN3O.C12H10.C4H6.C3H6.C2H6/c1-11-15(10-21(2)20-11)16-8-5-13(9-19-16)17(22)12-3-6-14(18)7-4-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-2;1-3-2;1-2/h3-10H,1-2H3;1-10H;3-4H,1-2H2;3H,1H2,2H3;1-2H3
InChIKeyALLRNXZBBARYOO-UHFFFAOYSA-N
XLogP10.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.23
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 703492
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 16324174
2-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-indazol-4-one
CID 3241417
N-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 46882615
N-(2-chloro-4-pyridinyl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 165368478
3-(4-chlorophenyl)-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 2316520
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
CID 6905913
(4-chlorophenyl){1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanone
CID 16188427
(1-Benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 16284604
1,6-bis(4-chlorophenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16423476
1-[4-[4-Benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277744
(E)-1-phenyl-3-(1-phenyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl)prop-2-en-1-one
CID 5337381

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene?
The IUPAC name of 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene (CID 143373796) is 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene.
What is the SMILES notation for 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene?
The canonical SMILES for 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene is C=CC.C=CC=C.CC.Cc1nn(C)cc1-c1ccc(C(=O)c2ccc(Cl)cc2)cn1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene?
The InChIKey is ALLRNXZBBARYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O.C12H10.C4H6.C3H6.C2H6/c1-11-15(10-21(2)20-11)16-8-5-13(9-19-16)17(22)12-3-6-14(18)7-4-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4-2;1-3-2;1-2/h3-10H,1-2H3;1-10H;3-4H,1-2H2;3H,1H2,2H3;1-2H3.
What are the key properties of 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene?
1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene has a molecular weight of 592.23 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;buta-1,3-diene;(4-chlorophenyl)-[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methanone;ethane;prop-1-ene is sourced from PubChem (CID 143373796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).