[2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium

C23H25N6S+ — CID 145005467

IUPAC[2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
SMILESC[C@H]1CC(CNc2ccc(-c3cn[nH]c3)cc2C=[NH2+])CN1Sc1cccc(C#N)c1
InChIInChI=1S/C23H24N6S/c1-16-7-18(15-29(16)30-22-4-2-3-17(8-22)10-24)12-26-23-6-5-19(9-20(23)11-25)21-13-27-28-14-21/h2-6,8-9,11,13-14,16,18,25-26H,7,12,15H2,1H3,(H,27,28)/p+1/t16-,18?/m0/s1
InChIKeyMKIUMYNDIDENKH-ATNAJCNCSA-O
MW417.56 g/mol
LogP2.96
Rot. Bonds7

About [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium

[2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium (PubChem CID 145005467) has the molecular formula C23H25N6S+ and a molecular weight of 417.56 g/mol. Its IUPAC name is [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
PubChem CID145005467
Molecular FormulaC23H25N6S+
Molecular Weight417.56 g/mol
Exact Mass417.19
IUPAC Name[2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
SMILESC[C@H]1CC(CNc2ccc(-c3cn[nH]c3)cc2C=[NH2+])CN1Sc1cccc(C#N)c1
InChIInChI=1S/C23H24N6S/c1-16-7-18(15-29(16)30-22-4-2-3-17(8-22)10-24)12-26-23-6-5-19(9-20(23)11-25)21-13-27-28-14-21/h2-6,8-9,11,13-14,16,18,25-26H,7,12,15H2,1H3,(H,27,28)/p+1/t16-,18?/m0/s1
InChIKeyMKIUMYNDIDENKH-ATNAJCNCSA-O
XLogP2.96
TPSA93.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005484
[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005498
[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005401
3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
CID 145005451
3-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 118678062
3-[[2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 118685768
3-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 118682307
3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 154402542
3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005537
3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
CID 154402536
2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005534
[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005525

Frequently Asked Questions

What is the IUPAC name of [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
The IUPAC name of [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium (CID 145005467) is [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium.
What is the SMILES notation for [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
The canonical SMILES for [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium is C[C@H]1CC(CNc2ccc(-c3cn[nH]c3)cc2C=[NH2+])CN1Sc1cccc(C#N)c1.
What is the InChIKey of [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
The InChIKey is MKIUMYNDIDENKH-ATNAJCNCSA-O. The full InChI is InChI=1S/C23H24N6S/c1-16-7-18(15-29(16)30-22-4-2-3-17(8-22)10-24)12-26-23-6-5-19(9-20(23)11-25)21-13-27-28-14-21/h2-6,8-9,11,13-14,16,18,25-26H,7,12,15H2,1H3,(H,27,28)/p+1/t16-,18?/m0/s1.
What are the key properties of [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
[2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium has a molecular weight of 417.56 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium is sourced from PubChem (CID 145005467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).