2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile

C10H8Cl2N4S — CID 168934093

IUPAC2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile
SMILESCn1cc(C(C)(C#N)c2nc(Cl)c(Cl)s2)cn1
InChIInChI=1S/C10H8Cl2N4S/c1-10(5-13,6-3-14-16(2)4-6)9-15-7(11)8(12)17-9/h3-4H,1-2H3
InChIKeyVPUWVEKVHYJHLI-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.01
Rot. Bonds2

About 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile

2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile (PubChem CID 168934093) has the molecular formula C10H8Cl2N4S and a molecular weight of 287.18 g/mol. Its IUPAC name is 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile
PubChem CID168934093
Molecular FormulaC10H8Cl2N4S
Molecular Weight287.18 g/mol
Exact Mass285.98
IUPAC Name2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile
SMILESCn1cc(C(C)(C#N)c2nc(Cl)c(Cl)s2)cn1
InChIInChI=1S/C10H8Cl2N4S/c1-10(5-13,6-3-14-16(2)4-6)9-15-7(11)8(12)17-9/h3-4H,1-2H3
InChIKeyVPUWVEKVHYJHLI-UHFFFAOYSA-N
XLogP3.01
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)propanenitrile
CID 168934075
N-[2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propyl]-1-(2-fluorophenyl)triazole-4-carboxamide
CID 177043581
ethane;1-methyl-4-(trifluoromethyl)pyrazole
CID 145172818
2-hydroxy-2-(1-methylpyrazol-4-yl)propanoic acid
CID 82412575
(2S)-1-amino-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 95396406
2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide
CID 111458654
2-(4-chlorothiophen-2-yl)-2-(1-methylpyrazol-4-yl)propan-1-amine
CID 176590288
1-(2-methylcyclopropyl)-1-(1-methylpyrazol-4-yl)ethanol
CID 130705017
2-amino-2-(5-chloro-3-pyridinyl)propanenitrile
CID 167521779
4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium
CID 170215612
N-[2-(2,5-dichloro-1,3-thiazol-4-yl)-2-(1-methylpyrazol-4-yl)propyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 168934091
1-(methylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66036984

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile?
The IUPAC name of 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile (CID 168934093) is 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile.
What is the SMILES notation for 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile?
The canonical SMILES for 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile is Cn1cc(C(C)(C#N)c2nc(Cl)c(Cl)s2)cn1.
What is the InChIKey of 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile?
The InChIKey is VPUWVEKVHYJHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4S/c1-10(5-13,6-3-14-16(2)4-6)9-15-7(11)8(12)17-9/h3-4H,1-2H3.
What are the key properties of 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile?
2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile has a molecular weight of 287.18 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propanenitrile is sourced from PubChem (CID 168934093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).