1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C27H20F5N7O3 — CID 121414784

IUPAC1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCOc1ccccc1-n1nccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C27H20F5N7O3/c1-41-22-5-3-2-4-21(22)39-23(14-15-34-39)36-25(40)35-18-8-6-17(7-9-18)24-33-16-38(37-24)19-10-12-20(13-11-19)42-27(31,32)26(28,29)30/h2-16H,1H3,(H2,35,36,40)
InChIKeyNGBNUZOTHDWEKS-UHFFFAOYSA-N
MW585.49 g/mol
LogP6.31
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 121414784) has the molecular formula C27H20F5N7O3 and a molecular weight of 585.49 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID121414784
Molecular FormulaC27H20F5N7O3
Molecular Weight585.49 g/mol
Exact Mass585.15
IUPAC Name1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCOc1ccccc1-n1nccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C27H20F5N7O3/c1-41-22-5-3-2-4-21(22)39-23(14-15-34-39)36-25(40)35-18-8-6-17(7-9-18)24-33-16-38(37-24)19-10-12-20(13-11-19)42-27(31,32)26(28,29)30/h2-16H,1H3,(H2,35,36,40)
InChIKeyNGBNUZOTHDWEKS-UHFFFAOYSA-N
XLogP6.31
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 121414784) is 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is COc1ccccc1-n1nccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is NGBNUZOTHDWEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N7O3/c1-41-22-5-3-2-4-21(22)39-23(14-15-34-39)36-25(40)35-18-8-6-17(7-9-18)24-33-16-38(37-24)19-10-12-20(13-11-19)42-27(31,32)26(28,29)30/h2-16H,1H3,(H2,35,36,40).
What are the key properties of 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 585.49 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 121414784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).