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

C20H19F6N3O — CID 2742754

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine
SMILESCc1oc(C(C)(C)C)cc1-c1cc(N)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H19F6N3O/c1-10-14(8-16(30-10)18(2,3)4)15-9-17(27)29(28-15)13-6-11(19(21,22)23)5-12(7-13)20(24,25)26/h5-9H,27H2,1-4H3
InChIKeyWBTVKGHBYVEVFE-UHFFFAOYSA-N
MW431.38 g/mol
LogP6.36
Rot. Bonds2

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine (PubChem CID 2742754) has the molecular formula C20H19F6N3O and a molecular weight of 431.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine
PubChem CID2742754
Molecular FormulaC20H19F6N3O
Molecular Weight431.38 g/mol
Exact Mass431.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine
SMILESCc1oc(C(C)(C)C)cc1-c1cc(N)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H19F6N3O/c1-10-14(8-16(30-10)18(2,3)4)15-9-17(27)29(28-15)13-6-11(19(21,22)23)5-12(7-13)20(24,25)26/h5-9H,27H2,1-4H3
InChIKeyWBTVKGHBYVEVFE-UHFFFAOYSA-N
XLogP6.36
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-(3,5-dimethylphenyl)-5-(furan-2-yl)-2,3-dihydro-1H-pyrazol-3-imine
CID 16770114
1-(3,5-Bis(trifluoromethyl)phenyl)-3-(furan-2-yl)-1H-pyrazol-5-amine
CID 2742742
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-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]benzamide
CID 2742261
4-[5-Amino-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-1-yl]benzenesulfonamide
CID 2742753
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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine (CID 2742754) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine is Cc1oc(C(C)(C)C)cc1-c1cc(N)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine?
The InChIKey is WBTVKGHBYVEVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O/c1-10-14(8-16(30-10)18(2,3)4)15-9-17(27)29(28-15)13-6-11(19(21,22)23)5-12(7-13)20(24,25)26/h5-9H,27H2,1-4H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine has a molecular weight of 431.38 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine is sourced from PubChem (CID 2742754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).