4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide

C20H17ClN4OS — CID 19263258

IUPAC4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1
InChIInChI=1S/C20H17ClN4OS/c1-3-25-11-15(21)18(24-25)19(26)22-14-7-5-13(6-8-14)20-23-16-9-4-12(2)10-17(16)27-20/h4-11H,3H2,1-2H3,(H,22,26)
InChIKeyBJKGAZZCLYPHAA-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.39
Rot. Bonds4

About 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide (PubChem CID 19263258) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
PubChem CID19263258
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1
InChIInChI=1S/C20H17ClN4OS/c1-3-25-11-15(21)18(24-25)19(26)22-14-7-5-13(6-8-14)20-23-16-9-4-12(2)10-17(16)27-20/h4-11H,3H2,1-2H3,(H,22,26)
InChIKeyBJKGAZZCLYPHAA-UHFFFAOYSA-N
XLogP5.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
CID 19577847
2-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
CID 19475264
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 733388
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
CID 19271649
1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
CID 19265088
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
4-(butanoylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2952764
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
4-chloro-1-ethyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 999172
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide (CID 19263258) is 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide is CCn1cc(Cl)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1.
What is the InChIKey of 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?
The InChIKey is BJKGAZZCLYPHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-3-25-11-15(21)18(24-25)19(26)22-14-7-5-13(6-8-14)20-23-16-9-4-12(2)10-17(16)27-20/h4-11H,3H2,1-2H3,(H,22,26).
What are the key properties of 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?
4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19263258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).