N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline

C15H14ClN3S — CID 79419714

IUPACN-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline
SMILESClc1csc(CNc2ccccc2Cn2cccn2)c1
InChIInChI=1S/C15H14ClN3S/c16-13-8-14(20-11-13)9-17-15-5-2-1-4-12(15)10-19-7-3-6-18-19/h1-8,11,17H,9-10H2
InChIKeyLPOOXQDXBWNALP-UHFFFAOYSA-N
MW303.82 g/mol
LogP4.26
Rot. Bonds5

About N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline

N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline (PubChem CID 79419714) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline
PubChem CID79419714
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline
SMILESClc1csc(CNc2ccccc2Cn2cccn2)c1
InChIInChI=1S/C15H14ClN3S/c16-13-8-14(20-11-13)9-17-15-5-2-1-4-12(15)10-19-7-3-6-18-19/h1-8,11,17H,9-10H2
InChIKeyLPOOXQDXBWNALP-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 43693889
N-[(4-chlorothiophen-2-yl)methyl]-2-methylaniline
CID 79420207
3-[[2-(pyrazol-1-ylmethyl)anilino]methyl]phenol
CID 43693851
N-[(1-ethylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 103818614
2-[(4-chlorothiophen-2-yl)methylamino]benzamide
CID 165432866
N-[(3-methyloxetan-3-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 107235050
N-[(4-chlorothiophen-2-yl)methyl]isoquinolin-5-amine
CID 79419365
N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline
CID 63740904
N-(piperidin-4-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline
CID 79708171
2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile
CID 168545313
2-(pyrazol-1-ylmethyl)-N-(1-thiophen-2-ylpropyl)aniline
CID 43693800
N-cyclopentyl-2-(pyrazol-1-ylmethyl)aniline
CID 43693822

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline (CID 79419714) is N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline is Clc1csc(CNc2ccccc2Cn2cccn2)c1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline?
The InChIKey is LPOOXQDXBWNALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c16-13-8-14(20-11-13)9-17-15-5-2-1-4-12(15)10-19-7-3-6-18-19/h1-8,11,17H,9-10H2.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline?
N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline has a molecular weight of 303.82 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline is sourced from PubChem (CID 79419714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).