[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone

C26H19ClN4O2S — CID 133081356

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone
SMILESO=C(c1ccccc1Oc1ccccc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C26H19ClN4O2S/c27-24-14-13-19(34-24)17-29-25-16-22(21-11-6-7-15-28-21)30-31(25)26(32)20-10-4-5-12-23(20)33-18-8-2-1-3-9-18/h1-16,29H,17H2
InChIKeyQLALEVWEHUWBIP-UHFFFAOYSA-N
MW486.98 g/mol
LogP6.75
Rot. Bonds7

About [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone

[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone (PubChem CID 133081356) has the molecular formula C26H19ClN4O2S and a molecular weight of 486.98 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone
PubChem CID133081356
Molecular FormulaC26H19ClN4O2S
Molecular Weight486.98 g/mol
Exact Mass486.09
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone
SMILESO=C(c1ccccc1Oc1ccccc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C26H19ClN4O2S/c27-24-14-13-19(34-24)17-29-25-16-22(21-11-6-7-15-28-21)30-31(25)26(32)20-10-4-5-12-23(20)33-18-8-2-1-3-9-18/h1-16,29H,17H2
InChIKeyQLALEVWEHUWBIP-UHFFFAOYSA-N
XLogP6.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US9687479, 288 N-[(5-chlorothiophen-2-yl)methyl]-1-[(furan-3-yl)carbonyl]-3-(pyridin-2-yl)-1H-pyrazol-5-amine
CID 133081358
US9687479, 22 N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-methoxyphenyl)carbonyl]-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine
CID 133081366
US9687479, 278 1-[(2-methoxyphenyl)carbonyl]-3-(pyridin-2-yl)-N-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine
CID 133081351
5-chloro-2-methoxy-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)benzamide
CID 165415121
2-ethoxy-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)benzamide
CID 165415154
(2-Methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 53491729
[5-[(5-Chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 86273394
[5-[(5-Chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 86273872
US9687479, 284 N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-methoxyphenyl)carbonyl]-3-(oxan-4-yl)-1H-pyrazol-5-amine
CID 133081355
US9687479, 57 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetonitrile
CID 124166073
3-(5-[(5-Chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-1-(pyridin-2-ylmethyl)-1,2-dihydropyridin-2-one
CID 133081101
US9687479, 28 1-[(2-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081104

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone (CID 133081356) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone is O=C(c1ccccc1Oc1ccccc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone?
The InChIKey is QLALEVWEHUWBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2S/c27-24-14-13-19(34-24)17-29-25-16-22(21-11-6-7-15-28-21)30-31(25)26(32)20-10-4-5-12-23(20)33-18-8-2-1-3-9-18/h1-16,29H,17H2.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone has a molecular weight of 486.98 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-phenoxyphenyl)methanone is sourced from PubChem (CID 133081356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).