[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone

C19H24N4O2 — CID 122084602

IUPAC[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2C[C@H]3OCCN(C)[C@H]3C2)c1C
InChIInChI=1S/C19H24N4O2/c1-13-6-4-5-7-16(13)23-14(2)15(10-20-23)19(24)22-11-17-18(12-22)25-9-8-21(17)3/h4-7,10,17-18H,8-9,11-12H2,1-3H3/t17-,18+/m0/s1
InChIKeyXZHQGZRLYHNPBV-ZWKOTPCHSA-N
MW340.43 g/mol
LogP1.64
Rot. Bonds2

About [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone

[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone (PubChem CID 122084602) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
PubChem CID122084602
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2C[C@H]3OCCN(C)[C@H]3C2)c1C
InChIInChI=1S/C19H24N4O2/c1-13-6-4-5-7-16(13)23-14(2)15(10-20-23)19(24)22-11-17-18(12-22)25-9-8-21(17)3/h4-7,10,17-18H,8-9,11-12H2,1-3H3/t17-,18+/m0/s1
InChIKeyXZHQGZRLYHNPBV-ZWKOTPCHSA-N
XLogP1.64
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 154769440
4-[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239314
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 124689060
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 95340385
[4-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119543374
[4-(ethylaminomethyl)piperidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 119644898
6-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 97158825
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 122569864
5-methyl-1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818052
4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239330
2-[(2R)-4-(5-methyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697804
[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 134026359

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone (CID 122084602) is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone is Cc1ccccc1-n1ncc(C(=O)N2C[C@H]3OCCN(C)[C@H]3C2)c1C.
What is the InChIKey of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone?
The InChIKey is XZHQGZRLYHNPBV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-6-4-5-7-16(13)23-14(2)15(10-20-23)19(24)22-11-17-18(12-22)25-9-8-21(17)3/h4-7,10,17-18H,8-9,11-12H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone?
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 122084602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).