[1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C22H27FN4O4 — CID 71716783

IUPAC[1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCCC(NC(=O)OCC1(c2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C22H27FN4O4/c1-2-3-5-17(19(28)20(29)26-18-10-13-24-27-18)25-21(30)31-14-22(11-4-12-22)15-6-8-16(23)9-7-15/h6-10,13,17H,2-5,11-12,14H2,1H3,(H,25,30)(H2,24,26,27,29)
InChIKeyOONAUXJVVJPGFH-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.46
Rot. Bonds10

About [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

[1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 71716783) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID71716783
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Name[1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCCC(NC(=O)OCC1(c2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C22H27FN4O4/c1-2-3-5-17(19(28)20(29)26-18-10-13-24-27-18)25-21(30)31-14-22(11-4-12-22)15-6-8-16(23)9-7-15/h6-10,13,17H,2-5,11-12,14H2,1H3,(H,25,30)(H2,24,26,27,29)
InChIKeyOONAUXJVVJPGFH-UHFFFAOYSA-N
XLogP3.46
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 71716783) is [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCCC(NC(=O)OCC1(c2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is OONAUXJVVJPGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-2-3-5-17(19(28)20(29)26-18-10-13-24-27-18)25-21(30)31-14-22(11-4-12-22)15-6-8-16(23)9-7-15/h6-10,13,17H,2-5,11-12,14H2,1H3,(H,25,30)(H2,24,26,27,29).
What are the key properties of [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
[1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 430.48 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)cyclobutyl]methyl N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 71716783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).