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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).