N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide

C20H25ClN4O2 — CID 155492381

IUPACN-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)c1C
InChIInChI=1S/C20H25ClN4O2/c1-3-17-12(2)19(24-23-17)20(26)22-15-8-16-11-27-18(10-25(16)9-15)13-4-6-14(21)7-5-13/h4-7,15-16,18H,3,8-11H2,1-2H3,(H,22,26)(H,23,24)/t15-,16-,18+/m0/s1
InChIKeyBXKSWTZMRHZUDE-XYJFISCASA-N
MW388.90 g/mol
LogP2.88
Rot. Bonds4

About N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide

N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide (PubChem CID 155492381) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
PubChem CID155492381
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC NameN-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)c1C
InChIInChI=1S/C20H25ClN4O2/c1-3-17-12(2)19(24-23-17)20(26)22-15-8-16-11-27-18(10-25(16)9-15)13-4-6-14(21)7-5-13/h4-7,15-16,18H,3,8-11H2,1-2H3,(H,22,26)(H,23,24)/t15-,16-,18+/m0/s1
InChIKeyBXKSWTZMRHZUDE-XYJFISCASA-N
XLogP2.88
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 154822709
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide
CID 155508939
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 155505591
4-acetamido-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]benzamide
CID 155500397
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(methanesulfonamido)acetamide
CID 154815764
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 155493900
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(dimethylcarbamoylamino)acetamide
CID 155500489
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155501075
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide
CID 155497865
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-fluoroanilino)acetamide
CID 155494722
(2S,5S)-N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 163334006
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide
CID 162631237

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide (CID 155492381) is N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide is CCc1[nH]nc(C(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)c1C.
What is the InChIKey of N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is BXKSWTZMRHZUDE-XYJFISCASA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-3-17-12(2)19(24-23-17)20(26)22-15-8-16-11-27-18(10-25(16)9-15)13-4-6-14(21)7-5-13/h4-7,15-16,18H,3,8-11H2,1-2H3,(H,22,26)(H,23,24)/t15-,16-,18+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide?
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 155492381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).