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

C27H20ClN5O2 — CID 155524340

IUPAC1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1
InChIInChI=1S/C27H20ClN5O2/c28-20-13-19(14-24(34)15-20)26-25(18-9-11-29-12-10-18)17-33(32-26)23-8-4-7-22(16-23)31-27(35)30-21-5-2-1-3-6-21/h1-17,34H,(H2,30,31,35)
InChIKeyVUGJIHJMEFIOJU-UHFFFAOYSA-N
MW481.94 g/mol
LogP6.60
Rot. Bonds5

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

1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea (PubChem CID 155524340) has the molecular formula C27H20ClN5O2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
PubChem CID155524340
Molecular FormulaC27H20ClN5O2
Molecular Weight481.94 g/mol
Exact Mass481.13
IUPAC Name1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1
InChIInChI=1S/C27H20ClN5O2/c28-20-13-19(14-24(34)15-20)26-25(18-9-11-29-12-10-18)17-33(32-26)23-8-4-7-22(16-23)31-27(35)30-21-5-2-1-3-6-21/h1-17,34H,(H2,30,31,35)
InChIKeyVUGJIHJMEFIOJU-UHFFFAOYSA-N
XLogP6.60
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea (CID 155524340) is 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1.
What is the InChIKey of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
The InChIKey is VUGJIHJMEFIOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O2/c28-20-13-19(14-24(34)15-20)26-25(18-9-11-29-12-10-18)17-33(32-26)23-8-4-7-22(16-23)31-27(35)30-21-5-2-1-3-6-21/h1-17,34H,(H2,30,31,35).
What are the key properties of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea has a molecular weight of 481.94 g/mol, XLogP of 6.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 155524340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).