4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile

C16H18N4S — CID 129432487

IUPAC4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile
SMILESCn1cc(CN[C@@H]2CCSC2)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H18N4S/c1-20-10-14(9-18-15-6-7-21-11-15)16(19-20)13-4-2-12(8-17)3-5-13/h2-5,10,15,18H,6-7,9,11H2,1H3/t15-/m1/s1
InChIKeyDFHUTNCCNQMBNA-OAHLLOKOSA-N
MW298.42 g/mol
LogP2.55
Rot. Bonds4

About 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile

4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile (PubChem CID 129432487) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile
PubChem CID129432487
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile
SMILESCn1cc(CN[C@@H]2CCSC2)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H18N4S/c1-20-10-14(9-18-15-6-7-21-11-15)16(19-20)13-4-2-12(8-17)3-5-13/h2-5,10,15,18H,6-7,9,11H2,1H3/t15-/m1/s1
InChIKeyDFHUTNCCNQMBNA-OAHLLOKOSA-N
XLogP2.55
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 79485147
4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile
CID 166290230
4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile
CID 75480452
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]thian-4-amine
CID 115614407
N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine
CID 115895157
N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide
CID 154838020
N-[[3-(3,5-dimethylphenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79484471
2-[[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127805
4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 154807275
4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 110010000
1-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096770
N-[(1-methylpyrrol-2-yl)methyl]thiolan-3-amine
CID 103701567

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile (CID 129432487) is 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile is Cn1cc(CN[C@@H]2CCSC2)c(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile?
The InChIKey is DFHUTNCCNQMBNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18N4S/c1-20-10-14(9-18-15-6-7-21-11-15)16(19-20)13-4-2-12(8-17)3-5-13/h2-5,10,15,18H,6-7,9,11H2,1H3/t15-/m1/s1.
What are the key properties of 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile?
4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile has a molecular weight of 298.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 129432487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).