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

C28H21ClN4O2 — CID 71739573

IUPACN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)c4ccccc4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H21ClN4O2/c1-35-26-16-21(10-11-25(26)29)27-24(19-12-14-30-15-13-19)18-33(32-27)23-9-5-8-22(17-23)31-28(34)20-6-3-2-4-7-20/h2-18H,1H3,(H,31,34)
InChIKeyNHSFILSFIDLRNH-UHFFFAOYSA-N
MW480.96 g/mol
LogP6.52
Rot. Bonds6

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

N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (PubChem CID 71739573) has the molecular formula C28H21ClN4O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
PubChem CID71739573
Molecular FormulaC28H21ClN4O2
Molecular Weight480.96 g/mol
Exact Mass480.14
IUPAC NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)c4ccccc4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H21ClN4O2/c1-35-26-16-21(10-11-25(26)29)27-24(19-12-14-30-15-13-19)18-33(32-27)23-9-5-8-22(17-23)31-28(34)20-6-3-2-4-7-20/h2-18H,1H3,(H,31,34)
InChIKeyNHSFILSFIDLRNH-UHFFFAOYSA-N
XLogP6.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.96
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]benzamide?
The IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (CID 71739573) is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide is COc1cc(-c2nn(-c3cccc(NC(=O)c4ccccc4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The InChIKey is NHSFILSFIDLRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O2/c1-35-26-16-21(10-11-25(26)29)27-24(19-12-14-30-15-13-19)18-33(32-27)23-9-5-8-22(17-23)31-28(34)20-6-3-2-4-7-20/h2-18H,1H3,(H,31,34).
What are the key properties of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide has a molecular weight of 480.96 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzamide is sourced from PubChem (CID 71739573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).