1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H22F3N5O3 — CID 24960128

IUPAC1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCc1ccccc1-n1nc(C)cc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N5O3/c1-3-17-7-4-5-9-21(17)33-22(15-16(2)32-33)35-23-20(8-6-14-29-23)31-24(34)30-18-10-12-19(13-11-18)36-25(26,27)28/h4-15H,3H2,1-2H3,(H2,30,31,34)
InChIKeyBJMUDXAHCJHPGV-UHFFFAOYSA-N
MW497.48 g/mol
LogP6.47
Rot. Bonds7

About 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 24960128) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID24960128
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCc1ccccc1-n1nc(C)cc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N5O3/c1-3-17-7-4-5-9-21(17)33-22(15-16(2)32-33)35-23-20(8-6-14-29-23)31-24(34)30-18-10-12-19(13-11-18)36-25(26,27)28/h4-15H,3H2,1-2H3,(H2,30,31,34)
InChIKeyBJMUDXAHCJHPGV-UHFFFAOYSA-N
XLogP6.47
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 45486657
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CID 45486658
CID 45486665
CID 45486665
CID 45486672
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CID 45486696
CID 45486696
CID 45486713
CID 45486713
CID 45486727
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CID 156138575
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CID 156138911
CID 156138911

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 24960128) is 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CCc1ccccc1-n1nc(C)cc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is BJMUDXAHCJHPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-3-17-7-4-5-9-21(17)33-22(15-16(2)32-33)35-23-20(8-6-14-29-23)31-24(34)30-18-10-12-19(13-11-18)36-25(26,27)28/h4-15H,3H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 497.48 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxy-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 24960128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).