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

C27H20ClN5O2 — CID 155517821

IUPAC1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C27H20ClN5O2/c28-24-15-19(9-10-25(24)34)26-23(18-11-13-29-14-12-18)17-33(32-26)22-8-4-7-21(16-22)31-27(35)30-20-5-2-1-3-6-20/h1-17,34H,(H2,30,31,35)
InChIKeyJMTSOPXJTPHDAR-UHFFFAOYSA-N
MW481.94 g/mol
LogP6.60
Rot. Bonds5

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

1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea (PubChem CID 155517821) has the molecular formula C27H20ClN5O2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
PubChem CID155517821
Molecular FormulaC27H20ClN5O2
Molecular Weight481.94 g/mol
Exact Mass481.13
IUPAC Name1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C27H20ClN5O2/c28-24-15-19(9-10-25(24)34)26-23(18-11-13-29-14-12-18)17-33(32-26)22-8-4-7-21(16-22)31-27(35)30-20-5-2-1-3-6-20/h1-17,34H,(H2,30,31,35)
InChIKeyJMTSOPXJTPHDAR-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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Related Compounds

1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 142712062
4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide
CID 71739964
N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 56935458
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
3,5-dichloro-N-[4-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
CID 142712058
1,1,1-trifluoro-N-[4-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]methanesulfonamide
CID 51353260
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-phenylacetamide
CID 11827067
[4-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]methanesulfonamide
CID 51353320
N-[4-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]propane-2-sulfonamide
CID 51353259
N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 56935210
1-[3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44622811
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea (CID 155517821) is 1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1.
What is the InChIKey of 1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
The InChIKey is JMTSOPXJTPHDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O2/c28-24-15-19(9-10-25(24)34)26-23(18-11-13-29-14-12-18)17-33(32-26)22-8-4-7-21(16-22)31-27(35)30-20-5-2-1-3-6-20/h1-17,34H,(H2,30,31,35).
What are the key properties of 1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea?
1-[3-[3-(3-chloro-4-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-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 155517821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).