N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline

C15H21N3S — CID 75385519

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline
SMILESCc1[nH]ncc1CNc1cccc(CSC(C)C)c1
InChIInChI=1S/C15H21N3S/c1-11(2)19-10-13-5-4-6-15(7-13)16-8-14-9-17-18-12(14)3/h4-7,9,11,16H,8,10H2,1-3H3,(H,17,18)
InChIKeySRWQTXKIKIIACW-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.97
Rot. Bonds6

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline (PubChem CID 75385519) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline
PubChem CID75385519
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline
SMILESCc1[nH]ncc1CNc1cccc(CSC(C)C)c1
InChIInChI=1S/C15H21N3S/c1-11(2)19-10-13-5-4-6-15(7-13)16-8-14-9-17-18-12(14)3/h4-7,9,11,16H,8,10H2,1-3H3,(H,17,18)
InChIKeySRWQTXKIKIIACW-UHFFFAOYSA-N
XLogP3.97
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline (CID 75385519) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline is Cc1[nH]ncc1CNc1cccc(CSC(C)C)c1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline?
The InChIKey is SRWQTXKIKIIACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(2)19-10-13-5-4-6-15(7-13)16-8-14-9-17-18-12(14)3/h4-7,9,11,16H,8,10H2,1-3H3,(H,17,18).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline has a molecular weight of 275.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 75385519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).