N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline

C16H17N3S — CID 43738809

IUPACN-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
SMILESCc1ccc(CNc2cccc(Cn3cccn3)c2)s1
InChIInChI=1S/C16H17N3S/c1-13-6-7-16(20-13)11-17-15-5-2-4-14(10-15)12-19-9-3-8-18-19/h2-10,17H,11-12H2,1H3
InChIKeyIUYSECHVPCFSTG-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.91
Rot. Bonds5

About N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline

N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline (PubChem CID 43738809) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
PubChem CID43738809
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
SMILESCc1ccc(CNc2cccc(Cn3cccn3)c2)s1
InChIInChI=1S/C16H17N3S/c1-13-6-7-16(20-13)11-17-15-5-2-4-14(10-15)12-19-9-3-8-18-19/h2-10,17H,11-12H2,1H3
InChIKeyIUYSECHVPCFSTG-UHFFFAOYSA-N
XLogP3.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734
N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
CID 43738885
N-heptyl-3-(pyrazol-1-ylmethyl)aniline
CID 43738861
N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691900
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(pyrazol-1-ylmethyl)aniline
CID 60937882
N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 28731496
6-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 133313975
N-(oxolan-3-ylmethyl)-3-(pyrazol-1-ylmethyl)aniline
CID 43738881
trimethyl-[3-(pyrazol-1-ylmethyl)phenyl]silane
CID 141433506
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 102834607
1-(3,5-dimethylphenyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
CID 17284941

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline (CID 43738809) is N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline is Cc1ccc(CNc2cccc(Cn3cccn3)c2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline?
The InChIKey is IUYSECHVPCFSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-13-6-7-16(20-13)11-17-15-5-2-4-14(10-15)12-19-9-3-8-18-19/h2-10,17H,11-12H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline?
N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline has a molecular weight of 283.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline is sourced from PubChem (CID 43738809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).