1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide

C19H19N5O3S — CID 90367200

About 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide

1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide (PubChem CID 90367200) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
• PubChem CID: 90367200
• Molecular Formula: C19H19N5O3S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.12
• IUPAC Name: 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
• SMILES: N#C[C@H]1CCCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1
• InChI: InChI=1S/C19H19N5O3S/c20-10-13-3-1-2-4-16(13)24-11-15(18(21)25)19(23-24)22-14-5-6-17-12(9-14)7-8-28(17,26)27/h5-9,11,13,16H,1-4H2,(H2,21,25)(H,22,23)/t13-,16?/m1/s1
• InChIKey: ISAHPBXZZIAMMK-JBZHPUCOSA-N
• XLogP: 2.74
• TPSA: 130.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?

The IUPAC name of 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide (CID 90367200) is 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide is N#C[C@H]1CCCCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C=CS3(=O)=O)n1.

What is the InChIKey of 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?

The InChIKey is ISAHPBXZZIAMMK-JBZHPUCOSA-N. The full InChI is InChI=1S/C19H19N5O3S/c20-10-13-3-1-2-4-16(13)24-11-15(18(21)25)19(23-24)22-14-5-6-17-12(9-14)7-8-28(17,26)27/h5-9,11,13,16H,1-4H2,(H2,21,25)(H,22,23)/t13-,16?/m1/s1.

What are the key properties of 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide?

1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).