5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile

C20H22N6S — CID 175367402

IUPAC5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile
SMILESCN1CCC(NN(c2ccccc2)c2cn[nH]c2-c2cc(C#N)cs2)CC1
InChIInChI=1S/C20H22N6S/c1-25-9-7-16(8-10-25)24-26(17-5-3-2-4-6-17)18-13-22-23-20(18)19-11-15(12-21)14-27-19/h2-6,11,13-14,16,24H,7-10H2,1H3,(H,22,23)
InChIKeyDZEOSGVZNPOURJ-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.75
Rot. Bonds5

About 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile

5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile (PubChem CID 175367402) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile
PubChem CID175367402
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile
SMILESCN1CCC(NN(c2ccccc2)c2cn[nH]c2-c2cc(C#N)cs2)CC1
InChIInChI=1S/C20H22N6S/c1-25-9-7-16(8-10-25)24-26(17-5-3-2-4-6-17)18-13-22-23-20(18)19-11-15(12-21)14-27-19/h2-6,11,13-14,16,24H,7-10H2,1H3,(H,22,23)
InChIKeyDZEOSGVZNPOURJ-UHFFFAOYSA-N
XLogP3.75
TPSA70.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(7-chloro-1H-indazol-5-yl)-3-[(1-methylpiperidin-4-yl)amino]-5-phenylpyrazine-2-carbonitrile
CID 137431740
4-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperazin-1-amine
CID 83010094
6-(1-methylpiperidin-4-yl)-4-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90697067
3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 43775849
4-methyl-3-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 62105197
2-cyano-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43215397
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
1-methylpiperazine;quinoline-3-carbonitrile
CID 162042146
2-amino-4-cyano-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 64900205
N-(1-methylpiperidin-4-yl)-N-phenylacetamide
CID 527022
6-(1-methylpiperidin-4-yl)pyridine-3-carbonitrile
CID 115022328
2-(N-anilinoanilino)benzene-1,3,5-tricarbonitrile
CID 66638685

Frequently Asked Questions

What is the IUPAC name of 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile?
The IUPAC name of 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile (CID 175367402) is 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile is CN1CCC(NN(c2ccccc2)c2cn[nH]c2-c2cc(C#N)cs2)CC1.
What is the InChIKey of 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile?
The InChIKey is DZEOSGVZNPOURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S/c1-25-9-7-16(8-10-25)24-26(17-5-3-2-4-6-17)18-13-22-23-20(18)19-11-15(12-21)14-27-19/h2-6,11,13-14,16,24H,7-10H2,1H3,(H,22,23).
What are the key properties of 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile?
5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile has a molecular weight of 378.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 175367402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).