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

C28H23F6N5O2 — CID 2742776

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-(2-cyanophenyl)urea
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)Nc2ccccc2C#N)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H23F6N5O2/c1-15-20(12-23(41-15)26(2,3)4)22-13-24(37-25(40)36-21-8-6-5-7-16(21)14-35)39(38-22)19-10-17(27(29,30)31)9-18(11-19)28(32,33)34/h5-13H,1-4H3,(H2,36,37,40)
InChIKeyBQOMKVVBYXOJCN-UHFFFAOYSA-N
MW575.51 g/mol
LogP8.29
Rot. Bonds4

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

1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-(2-cyanophenyl)urea (PubChem CID 2742776) has the molecular formula C28H23F6N5O2 and a molecular weight of 575.51 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-(2-cyanophenyl)urea.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-(2-cyanophenyl)urea
PubChem CID2742776
Molecular FormulaC28H23F6N5O2
Molecular Weight575.51 g/mol
Exact Mass575.18
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-(2-cyanophenyl)urea
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)Nc2ccccc2C#N)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H23F6N5O2/c1-15-20(12-23(41-15)26(2,3)4)22-13-24(37-25(40)36-21-8-6-5-7-16(21)14-35)39(38-22)19-10-17(27(29,30)31)9-18(11-19)28(32,33)34/h5-13H,1-4H3,(H2,36,37,40)
InChIKeyBQOMKVVBYXOJCN-UHFFFAOYSA-N
XLogP8.29
TPSA95.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 58.29
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
1-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2742777
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
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
N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide
CID 2742767
5-amino-3-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5290006
1-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-(furan-2-yl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2742781

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-(2-cyanophenyl)urea?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-(2-cyanophenyl)urea (CID 2742776) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-(2-cyanophenyl)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-(2-cyanophenyl)urea?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-(2-cyanophenyl)urea is Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)Nc2ccccc2C#N)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-(2-cyanophenyl)urea?
The InChIKey is BQOMKVVBYXOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O2/c1-15-20(12-23(41-15)26(2,3)4)22-13-24(37-25(40)36-21-8-6-5-7-16(21)14-35)39(38-22)19-10-17(27(29,30)31)9-18(11-19)28(32,33)34/h5-13H,1-4H3,(H2,36,37,40).
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-(2-cyanophenyl)urea?
1-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-3-(2-cyanophenyl)urea has a molecular weight of 575.51 g/mol, XLogP of 8.29, 4 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-(2-cyanophenyl)urea is sourced from PubChem (CID 2742776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).