3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile

C24H14Cl3N7O2 — CID 56676651

IUPAC3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(OCc3[nH]nc(-c4ccc(-c5nn[nH]n5)cc4)c3Cl)ccc2Cl)c1
InChIInChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)
InChIKeyJWDAEHXXNUMMKQ-UHFFFAOYSA-N
MW538.78 g/mol
LogP6.46
Rot. Bonds7

About 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile

3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile (PubChem CID 56676651) has the molecular formula C24H14Cl3N7O2 and a molecular weight of 538.78 g/mol. Its IUPAC name is 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile
PubChem CID56676651
Molecular FormulaC24H14Cl3N7O2
Molecular Weight538.78 g/mol
Exact Mass537.03
IUPAC Name3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(OCc3[nH]nc(-c4ccc(-c5nn[nH]n5)cc4)c3Cl)ccc2Cl)c1
InChIInChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34)
InChIKeyJWDAEHXXNUMMKQ-UHFFFAOYSA-N
XLogP6.46
TPSA125.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
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3-chloro-5-[2-chloro-5-[(6-morpholin-4-yl-[1,2]oxazolo[5,4-b]pyridin-3-yl)methoxy]phenoxy]benzonitrile
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CID 10613243
3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
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3-chloro-5-[(5-chloro-2H-benzotriazol-4-yl)oxy]benzonitrile
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3-chloro-5-[6-chloro-3-[[5-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
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4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid
CID 123975807
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
5-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2H-tetrazole
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2-[4-[2-[4-chloro-3-(3,5-dichlorophenoxy)phenoxy]acetyl]phenoxy]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile (CID 56676651) is 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2cc(OCc3[nH]nc(-c4ccc(-c5nn[nH]n5)cc4)c3Cl)ccc2Cl)c1.
What is the InChIKey of 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile?
The InChIKey is JWDAEHXXNUMMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl3N7O2/c25-16-7-13(11-28)8-18(9-16)36-21-10-17(5-6-19(21)26)35-12-20-22(27)23(30-29-20)14-1-3-15(4-2-14)24-31-33-34-32-24/h1-10H,12H2,(H,29,30)(H,31,32,33,34).
What are the key properties of 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile?
3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile has a molecular weight of 538.78 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile is sourced from PubChem (CID 56676651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).