1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide

C25H26ClN5O4 — CID 163295849

About 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide (PubChem CID 163295849) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide
• PubChem CID: 163295849
• Molecular Formula: C25H26ClN5O4
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.17
• IUPAC Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4COCc5ccccc54)CC3)[nH]n2)c(Cl)cn1
• InChI: InChI=1S/C25H26ClN5O4/c1-34-23-10-18(19(26)12-27-23)20-11-21(30-29-20)25(33)31-8-6-15(7-9-31)24(32)28-22-14-35-13-16-4-2-3-5-17(16)22/h2-5,10-12,15,22H,6-9,13-14H2,1H3,(H,28,32)(H,29,30)
• InChIKey: UAKNMSOSPVXHJW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide (CID 163295849) is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide is COc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4COCc5ccccc54)CC3)[nH]n2)c(Cl)cn1.

What is the InChIKey of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide?

The InChIKey is UAKNMSOSPVXHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-34-23-10-18(19(26)12-27-23)20-11-21(30-29-20)25(33)31-8-6-15(7-9-31)24(32)28-22-14-35-13-16-4-2-3-5-17(16)22/h2-5,10-12,15,22H,6-9,13-14H2,1H3,(H,28,32)(H,29,30).

What are the key properties of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide?

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(3,4-dihydro-1H-isochromen-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 163295849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).