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

C19H14Cl2N4O2S — CID 19581726

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1cc(OCn2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)n2)ccc1Cl
InChIInChI=1S/C19H14Cl2N4O2S/c1-11-8-13(3-4-14(11)21)27-10-25-7-6-16(24-25)18(26)23-19-22-15-5-2-12(20)9-17(15)28-19/h2-9H,10H2,1H3,(H,22,23,26)
InChIKeyCQODPLIKYMHLJQ-UHFFFAOYSA-N
MW433.32 g/mol
LogP5.40
Rot. Bonds5

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

N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19581726) has the molecular formula C19H14Cl2N4O2S and a molecular weight of 433.32 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19581726
Molecular FormulaC19H14Cl2N4O2S
Molecular Weight433.32 g/mol
Exact Mass432.02
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1cc(OCn2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)n2)ccc1Cl
InChIInChI=1S/C19H14Cl2N4O2S/c1-11-8-13(3-4-14(11)21)27-10-25-7-6-16(24-25)18(26)23-19-22-15-5-2-12(20)9-17(15)28-19/h2-9H,10H2,1H3,(H,22,23,26)
InChIKeyCQODPLIKYMHLJQ-UHFFFAOYSA-N
XLogP5.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methoxyphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 4776848
1-[(2,6-dichlorophenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 17021915
ethyl 2-[2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19271412
dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19271311
1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19396452
1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19271313
1-[(4-chlorophenoxy)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 4774579
1-[(4-chloro-3-methylphenoxy)methyl]-N-[2-(diethylamino)ethyl]pyrazole-3-carboxamide
CID 19274319
1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide
CID 17021937
1-[(4-fluorophenoxy)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 17021279
N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide
CID 17168187
1-[(4-chloro-3-methylphenoxy)methyl]-N-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 4865245

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 19581726) is N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(OCn2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)n2)ccc1Cl.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is CQODPLIKYMHLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2S/c1-11-8-13(3-4-14(11)21)27-10-25-7-6-16(24-25)18(26)23-19-22-15-5-2-12(20)9-17(15)28-19/h2-9H,10H2,1H3,(H,22,23,26).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 433.32 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19581726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).