(3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one

C17H21N3O2 — CID 95624679

IUPAC(3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one
SMILESCc1cc(C)n(Cc2cccc(N[C@@H]3C[C@@H](C)OC3=O)c2)n1
InChIInChI=1S/C17H21N3O2/c1-11-7-12(2)20(19-11)10-14-5-4-6-15(9-14)18-16-8-13(3)22-17(16)21/h4-7,9,13,16,18H,8,10H2,1-3H3/t13-,16-/m1/s1
InChIKeySRLXSBWTLJJWJP-CZUORRHYSA-N
MW299.37 g/mol
LogP2.66
Rot. Bonds4

About (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one

(3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one (PubChem CID 95624679) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one
PubChem CID95624679
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one
SMILESCc1cc(C)n(Cc2cccc(N[C@@H]3C[C@@H](C)OC3=O)c2)n1
InChIInChI=1S/C17H21N3O2/c1-11-7-12(2)20(19-11)10-14-5-4-6-15(9-14)18-16-8-13(3)22-17(16)21/h4-7,9,13,16,18H,8,10H2,1-3H3/t13-,16-/m1/s1
InChIKeySRLXSBWTLJJWJP-CZUORRHYSA-N
XLogP2.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one with MolForge

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Related Compounds

trans-(1S,2S)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 95617250
(3S,5R)-5-methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one
CID 96531230
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-ethylbutanediamide
CID 146087761
(1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99773966
(1R,2R,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124864826
2-(3,4-difluorophenyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]cyclopropane-1-carboxamide
CID 86903481
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CID 111110138
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]thiophene-2-sulfonamide
CID 22205934
5-cyclopropyl-7-(difluoromethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455555
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 86901727
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86902460
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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one?
The IUPAC name of (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one (CID 95624679) is (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one is Cc1cc(C)n(Cc2cccc(N[C@@H]3C[C@@H](C)OC3=O)c2)n1.
What is the InChIKey of (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one?
The InChIKey is SRLXSBWTLJJWJP-CZUORRHYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-7-12(2)20(19-11)10-14-5-4-6-15(9-14)18-16-8-13(3)22-17(16)21/h4-7,9,13,16,18H,8,10H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one?
(3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one has a molecular weight of 299.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]anilino]-5-methyloxolan-2-one is sourced from PubChem (CID 95624679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).