4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline

C16H13ClF3N3S — CID 69481944

IUPAC4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline
SMILESCn1nc(-c2ccc(CNc3ccc(Cl)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF3N3S/c1-23-15(16(18,19)20)8-13(22-23)14-7-6-12(24-14)9-21-11-4-2-10(17)3-5-11/h2-8,21H,9H2,1H3
InChIKeyBZUKOPOUHAJRSD-UHFFFAOYSA-N
MW371.82 g/mol
LogP5.43
Rot. Bonds4

About 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline

4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline (PubChem CID 69481944) has the molecular formula C16H13ClF3N3S and a molecular weight of 371.82 g/mol. Its IUPAC name is 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline
PubChem CID69481944
Molecular FormulaC16H13ClF3N3S
Molecular Weight371.82 g/mol
Exact Mass371.05
IUPAC Name4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline
SMILESCn1nc(-c2ccc(CNc3ccc(Cl)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF3N3S/c1-23-15(16(18,19)20)8-13(22-23)14-7-6-12(24-14)9-21-11-4-2-10(17)3-5-11/h2-8,21H,9H2,1H3
InChIKeyBZUKOPOUHAJRSD-UHFFFAOYSA-N
XLogP5.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.82
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline (CID 69481944) is 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline is Cn1nc(-c2ccc(CNc3ccc(Cl)cc3)s2)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline?
The InChIKey is BZUKOPOUHAJRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3S/c1-23-15(16(18,19)20)8-13(22-23)14-7-6-12(24-14)9-21-11-4-2-10(17)3-5-11/h2-8,21H,9H2,1H3.
What are the key properties of 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline?
4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline has a molecular weight of 371.82 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 69481944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).