3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide

C28H19Cl3N4O2 — CID 56649611

IUPAC3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
SMILESCOc1cc(-c2nn(-c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H19Cl3N4O2/c1-37-26-15-18(2-9-24(26)30)27-22(17-10-12-32-13-11-17)16-35(34-27)21-6-4-20(5-7-21)33-28(36)19-3-8-23(29)25(31)14-19/h2-16H,1H3,(H,33,36)
InChIKeyJTSDTZUQEGTSCM-UHFFFAOYSA-N
MW549.85 g/mol
LogP7.82
Rot. Bonds6

About 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide

3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (PubChem CID 56649611) has the molecular formula C28H19Cl3N4O2 and a molecular weight of 549.85 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
PubChem CID56649611
Molecular FormulaC28H19Cl3N4O2
Molecular Weight549.85 g/mol
Exact Mass548.06
IUPAC Name3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
SMILESCOc1cc(-c2nn(-c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H19Cl3N4O2/c1-37-26-15-18(2-9-24(26)30)27-22(17-10-12-32-13-11-17)16-35(34-27)21-6-4-20(5-7-21)33-28(36)19-3-8-23(29)25(31)14-19/h2-16H,1H3,(H,33,36)
InChIKeyJTSDTZUQEGTSCM-UHFFFAOYSA-N
XLogP7.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.85
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (CID 56649611) is 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide is COc1cc(-c2nn(-c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The InChIKey is JTSDTZUQEGTSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl3N4O2/c1-37-26-15-18(2-9-24(26)30)27-22(17-10-12-32-13-11-17)16-35(34-27)21-6-4-20(5-7-21)33-28(36)19-3-8-23(29)25(31)14-19/h2-16H,1H3,(H,33,36).
What are the key properties of 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide has a molecular weight of 549.85 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 56649611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).