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

C18H16ClN5S — CID 141292706

IUPAC2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)N1C=CS[C@H]1CC#N
InChIInChI=1S/C18H16ClN5S/c1-13(24-8-9-25-18(24)4-6-20)12-23-7-5-17(22-23)14-2-3-15(11-21)16(19)10-14/h2-3,5,7-10,13,18H,4,12H2,1H3/t13?,18-/m0/s1
InChIKeyZBNUVTABICGDSA-UWBLVGDVSA-N
MW369.88 g/mol
LogP4.22
Rot. Bonds5

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

2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile (PubChem CID 141292706) has the molecular formula C18H16ClN5S and a molecular weight of 369.88 g/mol. Its IUPAC name is 2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile
PubChem CID141292706
Molecular FormulaC18H16ClN5S
Molecular Weight369.88 g/mol
Exact Mass369.08
IUPAC Name2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)N1C=CS[C@H]1CC#N
InChIInChI=1S/C18H16ClN5S/c1-13(24-8-9-25-18(24)4-6-20)12-23-7-5-17(22-23)14-2-3-15(11-21)16(19)10-14/h2-3,5,7-10,13,18H,4,12H2,1H3/t13?,18-/m0/s1
InChIKeyZBNUVTABICGDSA-UWBLVGDVSA-N
XLogP4.22
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[1-[2-[(2S)-2-(methylamino)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile
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2-chloro-4-[1-[2-(2H-1,3-oxazol-3-yl)propyl]pyrazol-3-yl]benzonitrile
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4-[1-(2-aminobutyl)pyrazol-3-yl]-2-chlorobenzonitrile;hydrochloride
CID 70656036
4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
CID 141292690
1-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyrazole-3-carboxamide
CID 175203286
4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
CID 155550080
4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
CID 67171193
4-(1-butylpyrazol-3-yl)-2-chlorobenzonitrile
CID 141292745
2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile
CID 134414375
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70656026
2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide
CID 70656082
1-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(furan-2-yl)pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile (CID 141292706) is 2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile is CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)N1C=CS[C@H]1CC#N.
What is the InChIKey of 2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is ZBNUVTABICGDSA-UWBLVGDVSA-N. The full InChI is InChI=1S/C18H16ClN5S/c1-13(24-8-9-25-18(24)4-6-20)12-23-7-5-17(22-23)14-2-3-15(11-21)16(19)10-14/h2-3,5,7-10,13,18H,4,12H2,1H3/t13?,18-/m0/s1.
What are the key properties of 2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 369.88 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[2-[(2S)-2-(cyanomethyl)-2H-1,3-thiazol-3-yl]propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 141292706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).