2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile

C16H15ClN4O — CID 123413831

IUPAC2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)N1C=COC1
InChIInChI=1S/C16H15ClN4O/c1-12(20-6-7-22-11-20)10-21-5-4-16(19-21)13-2-3-14(9-18)15(17)8-13/h2-8,12H,10-11H2,1H3
InChIKeyMKLVWIUOCWVFJZ-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.22
Rot. Bonds4

About 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile

2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile (PubChem CID 123413831) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile
PubChem CID123413831
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)N1C=COC1
InChIInChI=1S/C16H15ClN4O/c1-12(20-6-7-22-11-20)10-21-5-4-16(19-21)13-2-3-14(9-18)15(17)8-13/h2-8,12H,10-11H2,1H3
InChIKeyMKLVWIUOCWVFJZ-UHFFFAOYSA-N
XLogP3.22
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole
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4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile
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(S)-4-(1-(2-aminopropyl)-1H-pyrazol-3-yl)-2-chlorobenzonitrile
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2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile
CID 70656253
N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine
CID 16192305
1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
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(S)-4-(1-(2-aminopropyl)-1H-pyrazol-3-yl)-2-chloro-6-fluorobenzonitrile
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4-[1-(2-Aminopropyl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile
CID 67170588
4-[1-(1-Aminopropan-2-yl)pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile
CID 67171414
(S)-4-(1-(1-aminopropan-2-yl)-1H-pyrazol-3-yl)-2-chloro-6-fluorobenzonitrile
CID 67171415
2-Chloro-6-fluoro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile (CID 123413831) is 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile is CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)N1C=COC1.
What is the InChIKey of 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is MKLVWIUOCWVFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-12(20-6-7-22-11-20)10-21-5-4-16(19-21)13-2-3-14(9-18)15(17)8-13/h2-8,12H,10-11H2,1H3.
What are the key properties of 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 314.78 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 123413831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).