N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide

C29H25N5OS — CID 10206741

About N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide

N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide (PubChem CID 10206741) has the molecular formula C29H25N5OS and a molecular weight of 491.62 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide
• PubChem CID: 10206741
• Molecular Formula: C29H25N5OS
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.18
• IUPAC Name: N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide
• SMILES: CN(C)C(=S)c1cccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)c1
• InChI: InChI=1S/C29H25N5OS/c1-33(2)29(36)19-7-5-8-20(17-19)35-21-11-12-22-23(13-15-31-25(22)18-21)27-26-10-6-16-34(26)32-28(27)24-9-3-4-14-30-24/h3-5,7-9,11-15,17-18H,6,10,16H2,1-2H3
• InChIKey: FURDSBHWOCHQBE-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide?

The IUPAC name of N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide (CID 10206741) is N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide.

What is the SMILES notation for N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide?

The canonical SMILES for N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide is CN(C)C(=S)c1cccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)c1.

What is the InChIKey of N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide?

The InChIKey is FURDSBHWOCHQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5OS/c1-33(2)29(36)19-7-5-8-20(17-19)35-21-11-12-22-23(13-15-31-25(22)18-21)27-26-10-6-16-34(26)32-28(27)24-9-3-4-14-30-24/h3-5,7-9,11-15,17-18H,6,10,16H2,1-2H3.

What are the key properties of N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide?

N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide has a molecular weight of 491.62 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxybenzenecarbothioamide is sourced from PubChem (CID 10206741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).