4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide

C20H20FN5O2 — CID 142085189

IUPAC4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide
SMILESCC(C)N(C(=O)n1nnn(C2(c3cccc(F)c3)CC2)c1=O)c1ccccc1
InChIInChI=1S/C20H20FN5O2/c1-14(2)24(17-9-4-3-5-10-17)18(27)25-19(28)26(23-22-25)20(11-12-20)15-7-6-8-16(21)13-15/h3-10,13-14H,11-12H2,1-2H3
InChIKeyQLSPTRTXKCVKNV-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.00
Rot. Bonds4

About 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide

4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide (PubChem CID 142085189) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide
PubChem CID142085189
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide
SMILESCC(C)N(C(=O)n1nnn(C2(c3cccc(F)c3)CC2)c1=O)c1ccccc1
InChIInChI=1S/C20H20FN5O2/c1-14(2)24(17-9-4-3-5-10-17)18(27)25-19(28)26(23-22-25)20(11-12-20)15-7-6-8-16(21)13-15/h3-10,13-14H,11-12H2,1-2H3
InChIKeyQLSPTRTXKCVKNV-UHFFFAOYSA-N
XLogP3.00
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide?
The IUPAC name of 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide (CID 142085189) is 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide.
What is the SMILES notation for 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide?
The canonical SMILES for 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide is CC(C)N(C(=O)n1nnn(C2(c3cccc(F)c3)CC2)c1=O)c1ccccc1.
What is the InChIKey of 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide?
The InChIKey is QLSPTRTXKCVKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-14(2)24(17-9-4-3-5-10-17)18(27)25-19(28)26(23-22-25)20(11-12-20)15-7-6-8-16(21)13-15/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide?
4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)cyclopropyl]-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide is sourced from PubChem (CID 142085189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).