N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide

C27H19ClN4O2 — CID 155540640

IUPACN-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccccc1
InChIInChI=1S/C27H19ClN4O2/c28-21-13-20(14-24(33)15-21)26-25(18-9-11-29-12-10-18)17-32(31-26)23-8-4-7-22(16-23)30-27(34)19-5-2-1-3-6-19/h1-17,33H,(H,30,34)
InChIKeyBBVATJUVWVYBIO-UHFFFAOYSA-N
MW466.93 g/mol
LogP6.21
Rot. Bonds5

About N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide

N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (PubChem CID 155540640) has the molecular formula C27H19ClN4O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
PubChem CID155540640
Molecular FormulaC27H19ClN4O2
Molecular Weight466.93 g/mol
Exact Mass466.12
IUPAC NameN-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccccc1
InChIInChI=1S/C27H19ClN4O2/c28-21-13-20(14-24(33)15-21)26-25(18-9-11-29-12-10-18)17-32(31-26)23-8-4-7-22(16-23)30-27(34)19-5-2-1-3-6-19/h1-17,33H,(H,30,34)
InChIKeyBBVATJUVWVYBIO-UHFFFAOYSA-N
XLogP6.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The IUPAC name of N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (CID 155540640) is N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccccc1.
What is the InChIKey of N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The InChIKey is BBVATJUVWVYBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O2/c28-21-13-20(14-24(33)15-21)26-25(18-9-11-29-12-10-18)17-32(31-26)23-8-4-7-22(16-23)30-27(34)19-5-2-1-3-6-19/h1-17,33H,(H,30,34).
What are the key properties of N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide has a molecular weight of 466.93 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 155540640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).