methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate

C22H22BrN3O4 — CID 102361926

IUPACmethyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(N(C(=O)OC(C)(C)C)c2ccccc2)c1Br
InChIInChI=1S/C22H22BrN3O4/c1-22(2,3)30-21(28)25(15-11-7-5-8-12-15)19-17(23)18(20(27)29-4)24-26(19)16-13-9-6-10-14-16/h5-14H,1-4H3
InChIKeyFCBXVKWRWSBVOT-UHFFFAOYSA-N
MW472.34 g/mol
LogP5.49
Rot. Bonds4

About methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate

methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate (PubChem CID 102361926) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate
PubChem CID102361926
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Namemethyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(N(C(=O)OC(C)(C)C)c2ccccc2)c1Br
InChIInChI=1S/C22H22BrN3O4/c1-22(2,3)30-21(28)25(15-11-7-5-8-12-15)19-17(23)18(20(27)29-4)24-26(19)16-13-9-6-10-14-16/h5-14H,1-4H3
InChIKeyFCBXVKWRWSBVOT-UHFFFAOYSA-N
XLogP5.49
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
CID 51372770
4-bromo-5-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
CID 139804749
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate
CID 7022399
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-phenylpyrazol-3-yl] trifluoromethanesulfonate
CID 134567656
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-nitro-1-phenyl-3-pyridin-3-ylpyrazol-5-yl)carbamate
CID 57436900
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate
CID 139887409

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate (CID 102361926) is methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c(N(C(=O)OC(C)(C)C)c2ccccc2)c1Br.
What is the InChIKey of methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate?
The InChIKey is FCBXVKWRWSBVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-22(2,3)30-21(28)25(15-11-7-5-8-12-15)19-17(23)18(20(27)29-4)24-26(19)16-13-9-6-10-14-16/h5-14H,1-4H3.
What are the key properties of methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate?
methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate has a molecular weight of 472.34 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 102361926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).