methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

C17H18BrN3O4 — CID 122445380

IUPACmethyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O4/c1-24-17(23)15-14(10-21(20-15)13-5-7-25-8-6-13)19-16(22)11-3-2-4-12(18)9-11/h2-4,9-10,13H,5-8H2,1H3,(H,19,22)
InChIKeySJOARPFRCSIDNN-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.04
Rot. Bonds4

About methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (PubChem CID 122445380) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
PubChem CID122445380
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Namemethyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O4/c1-24-17(23)15-14(10-21(20-15)13-5-7-25-8-6-13)19-16(22)11-3-2-4-12(18)9-11/h2-4,9-10,13H,5-8H2,1H3,(H,19,22)
InChIKeySJOARPFRCSIDNN-UHFFFAOYSA-N
XLogP3.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
CID 153179960
methyl 1-(oxan-2-yl)-4-(pyridine-3-carbonylamino)pyrazole-3-carboxylate
CID 154998706
4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
CID 140797934
methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749063
methyl 2-(oxan-4-yl)indazole-6-carboxylate
CID 137377490
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 167451213
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 4030037
methyl 5-[(3-bromobenzoyl)amino]-2,4-difluorobenzoate
CID 46539881
7-methoxy-N-(6-methoxy-2-pyridinyl)-2-(oxan-4-yl)indazole-5-carboxamide
CID 155438645
methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 141493504
(3-bromophenyl)-(oxan-4-yl)methanone
CID 63934842
4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 90597657

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (CID 122445380) is methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The InChIKey is SJOARPFRCSIDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c1-24-17(23)15-14(10-21(20-15)13-5-7-25-8-6-13)19-16(22)11-3-2-4-12(18)9-11/h2-4,9-10,13H,5-8H2,1H3,(H,19,22).
What are the key properties of methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate has a molecular weight of 408.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 122445380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).