[4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate

C20H18BrN3O4S — CID 69190713

IUPAC[4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate
SMILESCOC(=O)Oc1n[nH]c(NC(=O)c2ccccc2CSc2cccc(C)c2)c1Br
InChIInChI=1S/C20H18BrN3O4S/c1-12-6-5-8-14(10-12)29-11-13-7-3-4-9-15(13)18(25)22-17-16(21)19(24-23-17)28-20(26)27-2/h3-10H,11H2,1-2H3,(H2,22,23,24,25)
InChIKeyBPWNIJBFMAYGOH-UHFFFAOYSA-N
MW476.35 g/mol
LogP5.17
Rot. Bonds6

About [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate

[4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate (PubChem CID 69190713) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate.

Molecular Properties

Compound Name[4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate
PubChem CID69190713
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Name[4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate
SMILESCOC(=O)Oc1n[nH]c(NC(=O)c2ccccc2CSc2cccc(C)c2)c1Br
InChIInChI=1S/C20H18BrN3O4S/c1-12-6-5-8-14(10-12)29-11-13-7-3-4-9-15(13)18(25)22-17-16(21)19(24-23-17)28-20(26)27-2/h3-10H,11H2,1-2H3,(H2,22,23,24,25)
InChIKeyBPWNIJBFMAYGOH-UHFFFAOYSA-N
XLogP5.17
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate?
The IUPAC name of [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate (CID 69190713) is [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate.
What is the SMILES notation for [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate?
The canonical SMILES for [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate is COC(=O)Oc1n[nH]c(NC(=O)c2ccccc2CSc2cccc(C)c2)c1Br.
What is the InChIKey of [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate?
The InChIKey is BPWNIJBFMAYGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c1-12-6-5-8-14(10-12)29-11-13-7-3-4-9-15(13)18(25)22-17-16(21)19(24-23-17)28-20(26)27-2/h3-10H,11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate?
[4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate has a molecular weight of 476.35 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-[[2-[(3-methylphenyl)sulfanylmethyl]benzoyl]amino]-1H-pyrazol-3-yl] methyl carbonate is sourced from PubChem (CID 69190713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).