N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide

C26H30ClN5O4 — CID 135749918

About N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide

N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide (PubChem CID 135749918) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
• PubChem CID: 135749918
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
• SMILES: CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNC(=O)C2CCCN(C)C2)cc1
• InChI: InChI=1S/C26H30ClN5O4/c1-3-28-26(36)24-22(23(30-31-24)18-11-19(27)21(34)12-20(18)33)16-8-6-15(7-9-16)13-29-25(35)17-5-4-10-32(2)14-17/h6-9,11-12,17,33-34H,3-5,10,13-14H2,1-2H3,(H,28,36)(H,29,35)(H,30,31)
• InChIKey: YLZJPRNJPBCDDK-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 130.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide?

The IUPAC name of N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide (CID 135749918) is N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide.

What is the SMILES notation for N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide?

The canonical SMILES for N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide is CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNC(=O)C2CCCN(C)C2)cc1.

What is the InChIKey of N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide?

The InChIKey is YLZJPRNJPBCDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-3-28-26(36)24-22(23(30-31-24)18-11-19(27)21(34)12-20(18)33)16-8-6-15(7-9-16)13-29-25(35)17-5-4-10-32(2)14-17/h6-9,11-12,17,33-34H,3-5,10,13-14H2,1-2H3,(H,28,36)(H,29,35)(H,30,31).

What are the key properties of N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide?

N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 3.52, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl]methyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 135749918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).