1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

C27H23F3N6O2 — CID 74766997

IUPAC1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C
InChIInChI=1S/C27H23F3N6O2/c1-3-38-25-17(2)22(36(34-25)19-13-8-5-9-14-19)32-26(37)33-24-21(18-11-6-4-7-12-18)31-23-20(27(28,29)30)15-10-16-35(23)24/h4-16H,3H2,1-2H3,(H2,32,33,37)
InChIKeyLPHMMWOUQCERMH-UHFFFAOYSA-N
MW520.52 g/mol
LogP6.56
Rot. Bonds6

About 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 74766997) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID74766997
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C
InChIInChI=1S/C27H23F3N6O2/c1-3-38-25-17(2)22(36(34-25)19-13-8-5-9-14-19)32-26(37)33-24-21(18-11-6-4-7-12-18)31-23-20(27(28,29)30)15-10-16-35(23)24/h4-16H,3H2,1-2H3,(H2,32,33,37)
InChIKeyLPHMMWOUQCERMH-UHFFFAOYSA-N
XLogP6.56
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The IUPAC name of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (CID 74766997) is 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.
What is the SMILES notation for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The canonical SMILES for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is CCOc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C.
What is the InChIKey of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is LPHMMWOUQCERMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-3-38-25-17(2)22(36(34-25)19-13-8-5-9-14-19)32-26(37)33-24-21(18-11-6-4-7-12-18)31-23-20(27(28,29)30)15-10-16-35(23)24/h4-16H,3H2,1-2H3,(H2,32,33,37).
What are the key properties of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 520.52 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 74766997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).