N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

C28H29ClN4O3 — CID 118514650

About N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (PubChem CID 118514650) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
• PubChem CID: 118514650
• Molecular Formula: C28H29ClN4O3
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.19
• IUPAC Name: N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
• SMILES: Cc1c(NC(=O)c2noc3c2CCCc2cc(CC(C)C)ccc2-3)c(=O)n(-c2ccccc2Cl)n1C
• InChI: InChI=1S/C28H29ClN4O3/c1-16(2)14-18-12-13-20-19(15-18)8-7-9-21-25(31-36-26(20)21)27(34)30-24-17(3)32(4)33(28(24)35)23-11-6-5-10-22(23)29/h5-6,10-13,15-16H,7-9,14H2,1-4H3,(H,30,34)
• InChIKey: WPCHBYTXXCAHQU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

The IUPAC name of N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (CID 118514650) is N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

The canonical SMILES for N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is Cc1c(NC(=O)c2noc3c2CCCc2cc(CC(C)C)ccc2-3)c(=O)n(-c2ccccc2Cl)n1C.

What is the InChIKey of N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

The InChIKey is WPCHBYTXXCAHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-16(2)14-18-12-13-20-19(15-18)8-7-9-21-25(31-36-26(20)21)27(34)30-24-17(3)32(4)33(28(24)35)23-11-6-5-10-22(23)29/h5-6,10-13,15-16H,7-9,14H2,1-4H3,(H,30,34).

What are the key properties of N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 118514650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).