[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone

C20H24N4O2 — CID 97270049

IUPAC[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
SMILESCc1cc(C)n([C@H]2CCN(C(=O)c3ccc4oc(C(C)C)nc4c3)C2)n1
InChIInChI=1S/C20H24N4O2/c1-12(2)19-21-17-10-15(5-6-18(17)26-19)20(25)23-8-7-16(11-23)24-14(4)9-13(3)22-24/h5-6,9-10,12,16H,7-8,11H2,1-4H3/t16-/m0/s1
InChIKeyABFPSCKGNCTLLG-INIZCTEOSA-N
MW352.44 g/mol
LogP3.85
Rot. Bonds3

About [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone

[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone (PubChem CID 97270049) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
PubChem CID97270049
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
SMILESCc1cc(C)n([C@H]2CCN(C(=O)c3ccc4oc(C(C)C)nc4c3)C2)n1
InChIInChI=1S/C20H24N4O2/c1-12(2)19-21-17-10-15(5-6-18(17)26-19)20(25)23-8-7-16(11-23)24-14(4)9-13(3)22-24/h5-6,9-10,12,16H,7-8,11H2,1-4H3/t16-/m0/s1
InChIKeyABFPSCKGNCTLLG-INIZCTEOSA-N
XLogP3.85
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
CID 25479683
[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-(5-methylfuro[3,2-b]pyridin-2-yl)methanone
CID 56779807
[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
CID 25384156
[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 96576599
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 72877286
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 72929883
1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95338015
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969651
1-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 72895809
5-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 95347958
1-benzofuran-2-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95606705
2-methyl-5-[4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 72849130

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
The IUPAC name of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone (CID 97270049) is [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone is Cc1cc(C)n([C@H]2CCN(C(=O)c3ccc4oc(C(C)C)nc4c3)C2)n1.
What is the InChIKey of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
The InChIKey is ABFPSCKGNCTLLG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-12(2)19-21-17-10-15(5-6-18(17)26-19)20(25)23-8-7-16(11-23)24-14(4)9-13(3)22-24/h5-6,9-10,12,16H,7-8,11H2,1-4H3/t16-/m0/s1.
What are the key properties of [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone has a molecular weight of 352.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone is sourced from PubChem (CID 97270049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).