1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea

C28H20Cl3N5O2 — CID 71739569

IUPAC1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H20Cl3N5O2/c1-38-26-13-18(5-7-24(26)30)27-22(17-9-11-32-12-10-17)16-36(35-27)21-4-2-3-19(14-21)33-28(37)34-20-6-8-23(29)25(31)15-20/h2-16H,1H3,(H2,33,34,37)
InChIKeySPFUMQIYKBQJSC-UHFFFAOYSA-N
MW564.86 g/mol
LogP8.21
Rot. Bonds6

About 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea

1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 71739569) has the molecular formula C28H20Cl3N5O2 and a molecular weight of 564.86 g/mol. Its IUPAC name is 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID71739569
Molecular FormulaC28H20Cl3N5O2
Molecular Weight564.86 g/mol
Exact Mass563.07
IUPAC Name1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C28H20Cl3N5O2/c1-38-26-13-18(5-7-24(26)30)27-22(17-9-11-32-12-10-17)16-36(35-27)21-4-2-3-19(14-21)33-28(37)34-20-6-8-23(29)25(31)15-20/h2-16H,1H3,(H2,33,34,37)
InChIKeySPFUMQIYKBQJSC-UHFFFAOYSA-N
XLogP8.21
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea (CID 71739569) is 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea is COc1cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is SPFUMQIYKBQJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl3N5O2/c1-38-26-13-18(5-7-24(26)30)27-22(17-9-11-32-12-10-17)16-36(35-27)21-4-2-3-19(14-21)33-28(37)34-20-6-8-23(29)25(31)15-20/h2-16H,1H3,(H2,33,34,37).
What are the key properties of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 564.86 g/mol, XLogP of 8.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 71739569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).