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

C29H20Cl2F3N5O2 — CID 71739571

IUPAC1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C29H20Cl2F3N5O2/c1-41-26-13-18(5-7-25(26)31)27-22(17-9-11-35-12-10-17)16-39(38-27)21-4-2-3-19(14-21)36-28(40)37-20-6-8-24(30)23(15-20)29(32,33)34/h2-16H,1H3,(H2,36,37,40)
InChIKeyPBHHNPADCVUAJW-UHFFFAOYSA-N
MW598.41 g/mol
LogP8.58
Rot. Bonds6

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

1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 71739571) has the molecular formula C29H20Cl2F3N5O2 and a molecular weight of 598.41 g/mol. Its IUPAC name is 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID71739571
Molecular FormulaC29H20Cl2F3N5O2
Molecular Weight598.41 g/mol
Exact Mass597.09
IUPAC Name1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C29H20Cl2F3N5O2/c1-41-26-13-18(5-7-25(26)31)27-22(17-9-11-35-12-10-17)16-39(38-27)21-4-2-3-19(14-21)36-28(40)37-20-6-8-24(30)23(15-20)29(32,33)34/h2-16H,1H3,(H2,36,37,40)
InChIKeyPBHHNPADCVUAJW-UHFFFAOYSA-N
XLogP8.58
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.41
LogP ≤ 58.58
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-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 71739571) is 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is COc1cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)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-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is PBHHNPADCVUAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N5O2/c1-41-26-13-18(5-7-25(26)31)27-22(17-9-11-35-12-10-17)16-39(38-27)21-4-2-3-19(14-21)36-28(40)37-20-6-8-24(30)23(15-20)29(32,33)34/h2-16H,1H3,(H2,36,37,40).
What are the key properties of 1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 598.41 g/mol, XLogP of 8.58, 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-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71739571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).