5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile

C43H38ClN9O — CID 159430793

IUPAC5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(CNc2n[nH]c(Cc3cccnc3)c2C#N)cc1.Cc1ccc(Oc2ccc(CCc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1
InChIInChI=1S/C25H21ClN4O.C18H17N5/c1-17-5-12-25(28-16-17)31-21-9-6-18(7-10-21)8-11-23-22(15-27)24(30-29-23)14-19-3-2-4-20(26)13-19;1-13-4-6-14(7-5-13)12-21-18-16(10-19)17(22-23-18)9-15-3-2-8-20-11-15/h2-7,9-10,12-13,16H,8,11,14H2,1H3,(H,29,30);2-8,11H,9,12H2,1H3,(H2,21,22,23)
InChIKeyLQYONMCGSBVECU-UHFFFAOYSA-N
MW732.29 g/mol
LogP8.99
Rot. Bonds12

About 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile

5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile (PubChem CID 159430793) has the molecular formula C43H38ClN9O and a molecular weight of 732.29 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile
PubChem CID159430793
Molecular FormulaC43H38ClN9O
Molecular Weight732.29 g/mol
Exact Mass731.29
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(CNc2n[nH]c(Cc3cccnc3)c2C#N)cc1.Cc1ccc(Oc2ccc(CCc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1
InChIInChI=1S/C25H21ClN4O.C18H17N5/c1-17-5-12-25(28-16-17)31-21-9-6-18(7-10-21)8-11-23-22(15-27)24(30-29-23)14-19-3-2-4-20(26)13-19;1-13-4-6-14(7-5-13)12-21-18-16(10-19)17(22-23-18)9-15-3-2-8-20-11-15/h2-7,9-10,12-13,16H,8,11,14H2,1H3,(H,29,30);2-8,11H,9,12H2,1H3,(H2,21,22,23)
InChIKeyLQYONMCGSBVECU-UHFFFAOYSA-N
XLogP8.99
TPSA151.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.29
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-((3-chlorophenyl)amino)-5-((4-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzylidene)amino)-1H-pyrazole-4-carbonitrile
CID 71736154
5-(3-chloroanilino)-3-[[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
CID 71765333
5-[(3-chlorophenyl)methyl]-3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
CID 148932809
5-[(3-chlorophenyl)methyl]-3-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile
CID 157741079
N-[4-[[3-(5-amino-1H-pyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-chlorophenyl)phthalazin-1-amine
CID 66731732
5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 157185793
5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylideneamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile
CID 157313411
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]oxy]phenyl]acetonitrile;2-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]oxy]phenyl]acetonitrile
CID 157784606
5-[(3-chlorophenyl)methyl]-3-[(2-chloro-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile
CID 158102144
4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 158950815
2-[3-[[4-Chloro-5-cyano-6-(4-phenoxyphenyl)-2-pyridinyl]amino]pyrazol-1-yl]acetic acid;4-chloro-6-[[1-(2-oxopropyl)pyrazol-3-yl]amino]-2-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 159192421
4-chloro-6-(4-methylphenyl)-2-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-amine
CID 159195536

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile (CID 159430793) is 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile is Cc1ccc(CNc2n[nH]c(Cc3cccnc3)c2C#N)cc1.Cc1ccc(Oc2ccc(CCc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is LQYONMCGSBVECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O.C18H17N5/c1-17-5-12-25(28-16-17)31-21-9-6-18(7-10-21)8-11-23-22(15-27)24(30-29-23)14-19-3-2-4-20(26)13-19;1-13-4-6-14(7-5-13)12-21-18-16(10-19)17(22-23-18)9-15-3-2-8-20-11-15/h2-7,9-10,12-13,16H,8,11,14H2,1H3,(H,29,30);2-8,11H,9,12H2,1H3,(H2,21,22,23).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile?
5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 732.29 g/mol, XLogP of 8.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[2-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]ethyl]-1H-pyrazole-4-carbonitrile;3-[(4-methylphenyl)methylamino]-5-(pyridin-3-ylmethyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 159430793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).