N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide

C23H26IN3O2 — CID 2742767

IUPACN-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)C2CCC2)n(-c2ccc(I)cc2)n1
InChIInChI=1S/C23H26IN3O2/c1-14-18(12-20(29-14)23(2,3)4)19-13-21(25-22(28)15-6-5-7-15)27(26-19)17-10-8-16(24)9-11-17/h8-13,15H,5-7H2,1-4H3,(H,25,28)
InChIKeySFJPRSOVFKPRJL-UHFFFAOYSA-N
MW503.38 g/mol
LogP6.08
Rot. Bonds4

About N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide

N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide (PubChem CID 2742767) has the molecular formula C23H26IN3O2 and a molecular weight of 503.38 g/mol. Its IUPAC name is N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide
PubChem CID2742767
Molecular FormulaC23H26IN3O2
Molecular Weight503.38 g/mol
Exact Mass503.11
IUPAC NameN-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)C2CCC2)n(-c2ccc(I)cc2)n1
InChIInChI=1S/C23H26IN3O2/c1-14-18(12-20(29-14)23(2,3)4)19-13-21(25-22(28)15-6-5-7-15)27(26-19)17-10-8-16(24)9-11-17/h8-13,15H,5-7H2,1-4H3,(H,25,28)
InChIKeySFJPRSOVFKPRJL-UHFFFAOYSA-N
XLogP6.08
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{3-[5-(tert-butyl)-2-methyl-3-furyl]-1H-pyrazol-5-yl}-4-nitrobenzamide
CID 3311423
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-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
3-(5-Tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-amine
CID 2742755
N-(1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-(furan-2-yl)-1H-pyrazol-5-yl)-2-phenylbutanamide
CID 136171701
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide?
The IUPAC name of N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide (CID 2742767) is N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide is Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)C2CCC2)n(-c2ccc(I)cc2)n1.
What is the InChIKey of N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide?
The InChIKey is SFJPRSOVFKPRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN3O2/c1-14-18(12-20(29-14)23(2,3)4)19-13-21(25-22(28)15-6-5-7-15)27(26-19)17-10-8-16(24)9-11-17/h8-13,15H,5-7H2,1-4H3,(H,25,28).
What are the key properties of N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide?
N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide has a molecular weight of 503.38 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-tert-butyl-2-methylfuran-3-yl)-1-(4-iodophenyl)pyrazol-5-yl]cyclobutanecarboxamide is sourced from PubChem (CID 2742767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).