2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline

C16H21N3S — CID 43737702

IUPAC2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccccc2SC2CCCC2)cn1
InChIInChI=1S/C16H21N3S/c1-19-12-13(11-18-19)10-17-15-8-4-5-9-16(15)20-14-6-2-3-7-14/h4-5,8-9,11-12,14,17H,2-3,6-7,10H2,1H3
InChIKeyUUVRQBTYIGTJID-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.07
Rot. Bonds5

About 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline

2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 43737702) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID43737702
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CNc2ccccc2SC2CCCC2)cn1
InChIInChI=1S/C16H21N3S/c1-19-12-13(11-18-19)10-17-15-8-4-5-9-16(15)20-14-6-2-3-7-14/h4-5,8-9,11-12,14,17H,2-3,6-7,10H2,1H3
InChIKeyUUVRQBTYIGTJID-UHFFFAOYSA-N
XLogP4.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755248
2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104756644
2-cyclopentylsulfanyl-N-(furan-3-ylmethyl)aniline
CID 63204180
2-[(1-methylpyrazol-4-yl)methylamino]phenol
CID 19614710
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600445
N-[(1-methylpyrazol-4-yl)methyl]-2-piperidin-1-ylaniline
CID 28647376
2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 71917733
2-[(2-cyclopentylsulfanylanilino)methyl]aniline
CID 66419014
2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150
2-cyclopentylsulfanyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61170826
2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28774430
N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline
CID 43737743

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 43737702) is 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is Cn1cc(CNc2ccccc2SC2CCCC2)cn1.
What is the InChIKey of 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is UUVRQBTYIGTJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-19-12-13(11-18-19)10-17-15-8-4-5-9-16(15)20-14-6-2-3-7-14/h4-5,8-9,11-12,14,17H,2-3,6-7,10H2,1H3.
What are the key properties of 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 287.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43737702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).