(4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide

C18H22N4O2 — CID 164639585

IUPAC(4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide
SMILESCc1ccc(-n2cc(NC(=O)N3CC[C@@]34CCOC4)cn2)c(C)c1
InChIInChI=1S/C18H22N4O2/c1-13-3-4-16(14(2)9-13)22-11-15(10-19-22)20-17(23)21-7-5-18(21)6-8-24-12-18/h3-4,9-11H,5-8,12H2,1-2H3,(H,20,23)/t18-/m0/s1
InChIKeyLDROBKNEUAFLAW-SFHVURJKSA-N
MW326.40 g/mol
LogP2.89
Rot. Bonds2

About (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide

(4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide (PubChem CID 164639585) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide
PubChem CID164639585
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide
SMILESCc1ccc(-n2cc(NC(=O)N3CC[C@@]34CCOC4)cn2)c(C)c1
InChIInChI=1S/C18H22N4O2/c1-13-3-4-16(14(2)9-13)22-11-15(10-19-22)20-17(23)21-7-5-18(21)6-8-24-12-18/h3-4,9-11H,5-8,12H2,1-2H3,(H,20,23)/t18-/m0/s1
InChIKeyLDROBKNEUAFLAW-SFHVURJKSA-N
XLogP2.89
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Morpholin-4-ylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 45829801
1-(2-Morpholin-4-ylethyl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea
CID 53554854
1-[1-[3-(Dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea
CID 56792779
1-[5-Methyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(3-methyloxolan-3-yl)urea
CID 71967434
1-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 72719650
1-[1-(2,5-Dimethylphenyl)-5-methylpyrazol-4-yl]-3-(3-methyloxolan-3-yl)urea
CID 75390183
1-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-3-(o-tolyl)urea
CID 71810277
3-benzyl-1-{1-[(S)-perhydro-3-furyl]-4-pyrazolyl}urea
CID 97428194
N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2-phenylazetidine-1-carboxamide
CID 72118806
N-(2-methyl-5-pyrazol-1-ylphenyl)-2-(oxolan-2-yl)pyrrolidine-1-carboxamide
CID 121521849
(2S,3S)-3-amino-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-2-methylpyrrolidine-1-carboxamide
CID 132362622
(4S)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide
CID 164630392

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide?
The IUPAC name of (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide (CID 164639585) is (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide.
What is the SMILES notation for (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide?
The canonical SMILES for (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide is Cc1ccc(-n2cc(NC(=O)N3CC[C@@]34CCOC4)cn2)c(C)c1.
What is the InChIKey of (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide?
The InChIKey is LDROBKNEUAFLAW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-3-4-16(14(2)9-13)22-11-15(10-19-22)20-17(23)21-7-5-18(21)6-8-24-12-18/h3-4,9-11H,5-8,12H2,1-2H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide?
(4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[1-(2,4-dimethylphenyl)pyrazol-4-yl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide is sourced from PubChem (CID 164639585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).