2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C23H14ClN5O2 — CID 166645682

IUPAC2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cccc(Oc2cnc3c(C#N)c(C4(c5ccc(Cl)cc5)CC4)[nH]n3c2=O)c1
InChIInChI=1S/C23H14ClN5O2/c24-16-6-4-15(5-7-16)23(8-9-23)20-18(12-26)21-27-13-19(22(30)29(21)28-20)31-17-3-1-2-14(10-17)11-25/h1-7,10,13,28H,8-9H2
InChIKeyPXVJAGLHAIXJKH-UHFFFAOYSA-N
MW427.85 g/mol
LogP4.29
Rot. Bonds4

About 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 166645682) has the molecular formula C23H14ClN5O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID166645682
Molecular FormulaC23H14ClN5O2
Molecular Weight427.85 g/mol
Exact Mass427.08
IUPAC Name2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cccc(Oc2cnc3c(C#N)c(C4(c5ccc(Cl)cc5)CC4)[nH]n3c2=O)c1
InChIInChI=1S/C23H14ClN5O2/c24-16-6-4-15(5-7-16)23(8-9-23)20-18(12-26)21-27-13-19(22(30)29(21)28-20)31-17-3-1-2-14(10-17)11-25/h1-7,10,13,28H,8-9H2
InChIKeyPXVJAGLHAIXJKH-UHFFFAOYSA-N
XLogP4.29
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dichlorophenoxy)benzonitrile
CID 86153533
N-[2-(3-cyanophenoxy)phenyl]formamide
CID 168652990
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CID 55179484
3-(2-chlorophenoxy)benzonitrile
CID 22148146
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(3-cyanophenoxy)acetamide
CID 7964571
calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
CID 172810824
3-[(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)oxy]benzonitrile
CID 11680414
3-[1-[2-(4-chlorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 60617429
3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334441
3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372254
2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135383104

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 166645682) is 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cccc(Oc2cnc3c(C#N)c(C4(c5ccc(Cl)cc5)CC4)[nH]n3c2=O)c1.
What is the InChIKey of 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PXVJAGLHAIXJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN5O2/c24-16-6-4-15(5-7-16)23(8-9-23)20-18(12-26)21-27-13-19(22(30)29(21)28-20)31-17-3-1-2-14(10-17)11-25/h1-7,10,13,28H,8-9H2.
What are the key properties of 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 427.85 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 166645682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).