(2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide

C17H22N4O3 — CID 120782529

IUPAC(2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide
SMILESCc1c(NC(=O)[C@@H]2CC[C@H](CN)O2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H22N4O3/c1-11-15(19-16(22)14-9-8-13(10-18)24-14)17(23)21(20(11)2)12-6-4-3-5-7-12/h3-7,13-14H,8-10,18H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyHETUPSIJOITMLY-KGLIPLIRSA-N
MW330.39 g/mol
LogP0.93
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide (PubChem CID 120782529) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide
PubChem CID120782529
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide
SMILESCc1c(NC(=O)[C@@H]2CC[C@H](CN)O2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H22N4O3/c1-11-15(19-16(22)14-9-8-13(10-18)24-14)17(23)21(20(11)2)12-6-4-3-5-7-12/h3-7,13-14H,8-10,18H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyHETUPSIJOITMLY-KGLIPLIRSA-N
XLogP0.93
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1008555
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
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2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2331096
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-2-carboxamide
CID 119669112
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopiperidine-3-carboxamide
CID 664928
(2S,5R)-5-(aminomethyl)-N-(1-methyl-2-oxo-3-pyridinyl)oxolane-2-carboxamide
CID 120793010
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-dioxothiolane-3-carboxamide
CID 18089284
(1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18558035
(1S,2S,3S,4R)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922596
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471
6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 3548398

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide (CID 120782529) is (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide is Cc1c(NC(=O)[C@@H]2CC[C@H](CN)O2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide?
The InChIKey is HETUPSIJOITMLY-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-15(19-16(22)14-9-8-13(10-18)24-14)17(23)21(20(11)2)12-6-4-3-5-7-12/h3-7,13-14H,8-10,18H2,1-2H3,(H,19,22)/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide is sourced from PubChem (CID 120782529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).