3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C13H20N4S — CID 79649828

IUPAC3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Sc2cnn(C)c2)C1
InChIInChI=1S/C13H20N4S/c1-10(2)16-13(9-14)5-4-11(6-13)18-12-7-15-17(3)8-12/h7-8,10-11,16H,4-6H2,1-3H3
InChIKeyKMHTYCPWUHGVBF-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.33
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79649828) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79649828
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Sc2cnn(C)c2)C1
InChIInChI=1S/C13H20N4S/c1-10(2)16-13(9-14)5-4-11(6-13)18-12-7-15-17(3)8-12/h7-8,10-11,16H,4-6H2,1-3H3
InChIKeyKMHTYCPWUHGVBF-UHFFFAOYSA-N
XLogP2.33
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
CID 79644862
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653952
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650379
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636012
1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79649897
1-amino-3-(1-methylpyrazol-4-yl)sulfanylcyclopentane-1-carboxamide
CID 79654187
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649601
3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636562
3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636334
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644897
1-amino-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxamide
CID 79634834
3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107771668

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79649828) is 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(Sc2cnn(C)c2)C1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is KMHTYCPWUHGVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-10(2)16-13(9-14)5-4-11(6-13)18-12-7-15-17(3)8-12/h7-8,10-11,16H,4-6H2,1-3H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 264.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79649828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).