1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C28H23F9N4O3 — CID 2742777

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H23F9N4O3/c1-14-20(12-22(43-14)25(2,3)4)21-13-23(39-24(42)38-17-5-7-19(8-6-17)44-28(35,36)37)41(40-21)18-10-15(26(29,30)31)9-16(11-18)27(32,33)34/h5-13H,1-4H3,(H2,38,39,42)
InChIKeyFYRVCSCLLZKXIO-UHFFFAOYSA-N
MW634.50 g/mol
LogP9.32
Rot. Bonds5

About 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2742777) has the molecular formula C28H23F9N4O3 and a molecular weight of 634.50 g/mol. Its IUPAC name is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2742777
Molecular FormulaC28H23F9N4O3
Molecular Weight634.50 g/mol
Exact Mass634.16
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H23F9N4O3/c1-14-20(12-22(43-14)25(2,3)4)21-13-23(39-24(42)38-17-5-7-19(8-6-17)44-28(35,36)37)41(40-21)18-10-15(26(29,30)31)9-16(11-18)27(32,33)34/h5-13H,1-4H3,(H2,38,39,42)
InChIKeyFYRVCSCLLZKXIO-UHFFFAOYSA-N
XLogP9.32
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.50
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(furan-2-yl)naphthalen-1-yl]urea
CID 44440657
3-(5-Tert-butyl-2-methylfuran-3-yl)-1-(2-ethyl-6-methylphenyl)pyrazol-5-amine
CID 44526652
N-{3-[5-(tert-butyl)-2-methyl-3-furyl]-1-methyl-1H-pyrazol-5-yl}-2-methylbenzamide
CID 2742277
1-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-3-yl]-3-(2-cyanophenyl)urea
CID 2742776
2-Cyano-N-(5-methyl-2-phenyl-2H-pyrazol-3-yl)-3-(5-p-tolyl-furan-2-yl)-acrylamide
CID 1554430
(E)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 1527403
N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide
CID 2742771
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine
CID 2742754
N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
CID 2742775
N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide
CID 2742798
3-(5-Tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-amine
CID 2742755
5-amino-N-(3-(1,1-difluoroethyl)phenyl)-1-(4-(difluoromethoxy)phenyl)-3-methyl-1H-
CID 155311055

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 2742777) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FYRVCSCLLZKXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9N4O3/c1-14-20(12-22(43-14)25(2,3)4)21-13-23(39-24(42)38-17-5-7-19(8-6-17)44-28(35,36)37)41(40-21)18-10-15(26(29,30)31)9-16(11-18)27(32,33)34/h5-13H,1-4H3,(H2,38,39,42).
What are the key properties of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 634.50 g/mol, XLogP of 9.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2742777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).