N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C28H29ClN6O2 — CID 155808808

IUPACN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)CN4CCN(C)CC4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H29ClN6O2/c1-33-12-14-34(15-13-33)19-27(36)31-22-4-3-5-23(17-22)35-18-24(20-8-10-30-11-9-20)28(32-35)21-6-7-25(29)26(16-21)37-2/h3-11,16-18H,12-15,19H2,1-2H3,(H,31,36)
InChIKeyRJNMAFKNJDUCMW-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.45
Rot. Bonds7

About N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 155808808) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID155808808
Molecular FormulaC28H29ClN6O2
Molecular Weight517.03 g/mol
Exact Mass516.20
IUPAC NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)CN4CCN(C)CC4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H29ClN6O2/c1-33-12-14-34(15-13-33)19-27(36)31-22-4-3-5-23(17-22)35-18-24(20-8-10-30-11-9-20)28(32-35)21-6-7-25(29)26(16-21)37-2/h3-11,16-18H,12-15,19H2,1-2H3,(H,31,36)
InChIKeyRJNMAFKNJDUCMW-UHFFFAOYSA-N
XLogP4.45
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 155808808) is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is COc1cc(-c2nn(-c3cccc(NC(=O)CN4CCN(C)CC4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is RJNMAFKNJDUCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-33-12-14-34(15-13-33)19-27(36)31-22-4-3-5-23(17-22)35-18-24(20-8-10-30-11-9-20)28(32-35)21-6-7-25(29)26(16-21)37-2/h3-11,16-18H,12-15,19H2,1-2H3,(H,31,36).
What are the key properties of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 517.03 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 155808808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).