3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile

C23H21N5OS — CID 122606987

IUPAC3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile
SMILESCn1cc(C(=O)C(NCc2ccsc2)c2cnn(C)c2)c(-c2cccc(C#N)c2)c1
InChIInChI=1S/C23H21N5OS/c1-27-13-20(18-5-3-4-16(8-18)9-24)21(14-27)23(29)22(19-11-26-28(2)12-19)25-10-17-6-7-30-15-17/h3-8,11-15,22,25H,10H2,1-2H3
InChIKeyRYPWEHWIHCNUGC-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.07
Rot. Bonds7

About 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile

3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile (PubChem CID 122606987) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile
PubChem CID122606987
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile
SMILESCn1cc(C(=O)C(NCc2ccsc2)c2cnn(C)c2)c(-c2cccc(C#N)c2)c1
InChIInChI=1S/C23H21N5OS/c1-27-13-20(18-5-3-4-16(8-18)9-24)21(14-27)23(29)22(19-11-26-28(2)12-19)25-10-17-6-7-30-15-17/h3-8,11-15,22,25H,10H2,1-2H3
InChIKeyRYPWEHWIHCNUGC-UHFFFAOYSA-N
XLogP4.07
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile?
The IUPAC name of 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile (CID 122606987) is 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile is Cn1cc(C(=O)C(NCc2ccsc2)c2cnn(C)c2)c(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile?
The InChIKey is RYPWEHWIHCNUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-27-13-20(18-5-3-4-16(8-18)9-24)21(14-27)23(29)22(19-11-26-28(2)12-19)25-10-17-6-7-30-15-17/h3-8,11-15,22,25H,10H2,1-2H3.
What are the key properties of 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile?
3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile has a molecular weight of 415.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-4-[2-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethylamino)acetyl]pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 122606987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).