N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline

C19H19ClN6S — CID 168583273

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline
SMILESCCn1cc(-c2ccn(-c3ccc(NCc4cnc(Cl)s4)cc3)n2)c(C)n1
InChIInChI=1S/C19H19ClN6S/c1-3-25-12-17(13(2)23-25)18-8-9-26(24-18)15-6-4-14(5-7-15)21-10-16-11-22-19(20)27-16/h4-9,11-12,21H,3,10H2,1-2H3
InChIKeyMBNDBUJDYCKYHR-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.79
Rot. Bonds6

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline (PubChem CID 168583273) has the molecular formula C19H19ClN6S and a molecular weight of 398.92 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline
PubChem CID168583273
Molecular FormulaC19H19ClN6S
Molecular Weight398.92 g/mol
Exact Mass398.11
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline
SMILESCCn1cc(-c2ccn(-c3ccc(NCc4cnc(Cl)s4)cc3)n2)c(C)n1
InChIInChI=1S/C19H19ClN6S/c1-3-25-12-17(13(2)23-25)18-8-9-26(24-18)15-6-4-14(5-7-15)21-10-16-11-22-19(20)27-16/h4-9,11-12,21H,3,10H2,1-2H3
InChIKeyMBNDBUJDYCKYHR-UHFFFAOYSA-N
XLogP4.79
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Phenyl-5-(1H-pyrazol-3-YL)-1,3-thiazole
CID 2763788
5-Methylsulfanyl-4-[4-(1-phenyl-5-propyl-1H-pyrazol-4-yl)-thiazol-2-yl]-thiophene-2-carboxamidine
CID 18672225
5-[1-[(4-Methylphenyl)methyl]-3-pyrazolyl]-2-phenylthiazole
CID 1476741
5-(1-benzyl-1H-pyrazol-3-yl)-2-phenyl-1,3-thiazole
CID 1476747
5-Methylsulfanyl-4-[4-(1-phenyl-1H-pyrazol-4-yl)-thiazol-2-yl]-thiophene-2-carboxamidine
CID 44333829
N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine
CID 16191955
2,4-dimethyl-5-[5-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrazol-3-yl]-1,3-thiazole
CID 132941094
4-Methyl-2-(4-methylphenyl)-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole
CID 155523034
US10034861, Example 147
CID 132273437
US10034861, Example 148
CID 132273439
2-(3-{1-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)-1,3-thiazole
CID 28850143
5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazol-2-amine
CID 42424047

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline (CID 168583273) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline is CCn1cc(-c2ccn(-c3ccc(NCc4cnc(Cl)s4)cc3)n2)c(C)n1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline?
The InChIKey is MBNDBUJDYCKYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6S/c1-3-25-12-17(13(2)23-25)18-8-9-26(24-18)15-6-4-14(5-7-15)21-10-16-11-22-19(20)27-16/h4-9,11-12,21H,3,10H2,1-2H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline has a molecular weight of 398.92 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline is sourced from PubChem (CID 168583273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).