2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride

C17H12Cl2N4OS — CID 87476758

IUPAC2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
SMILESCc1nn(Cc2nc(C(=O)Cl)cs2)c(C)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H12Cl2N4OS/c1-9-16(11-3-4-12(6-20)13(18)5-11)10(2)23(22-9)7-15-21-14(8-25-15)17(19)24/h3-5,8H,7H2,1-2H3
InChIKeyDMOSNKIFTPWBGJ-UHFFFAOYSA-N
MW391.28 g/mol
LogP4.58
Rot. Bonds4

About 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride

2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride (PubChem CID 87476758) has the molecular formula C17H12Cl2N4OS and a molecular weight of 391.28 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
PubChem CID87476758
Molecular FormulaC17H12Cl2N4OS
Molecular Weight391.28 g/mol
Exact Mass390.01
IUPAC Name2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
SMILESCc1nn(Cc2nc(C(=O)Cl)cs2)c(C)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H12Cl2N4OS/c1-9-16(11-3-4-12(6-20)13(18)5-11)10(2)23(22-9)7-15-21-14(8-25-15)17(19)24/h3-5,8H,7H2,1-2H3
InChIKeyDMOSNKIFTPWBGJ-UHFFFAOYSA-N
XLogP4.58
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride?
The IUPAC name of 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride (CID 87476758) is 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride.
What is the SMILES notation for 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride?
The canonical SMILES for 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride is Cc1nn(Cc2nc(C(=O)Cl)cs2)c(C)c1-c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride?
The InChIKey is DMOSNKIFTPWBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4OS/c1-9-16(11-3-4-12(6-20)13(18)5-11)10(2)23(22-9)7-15-21-14(8-25-15)17(19)24/h3-5,8H,7H2,1-2H3.
What are the key properties of 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride?
2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride has a molecular weight of 391.28 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride is sourced from PubChem (CID 87476758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).