2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid

C12H10Br2N4O3 — CID 107601737

IUPAC2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)Nc2c(Br)cccc2Br)cn1
InChIInChI=1S/C12H10Br2N4O3/c13-8-2-1-3-9(14)11(8)17-12(21)16-7-4-15-18(5-7)6-10(19)20/h1-5H,6H2,(H,19,20)(H2,16,17,21)
InChIKeyIHIZBDJTBKXPPC-UHFFFAOYSA-N
MW418.05 g/mol
LogP3.14
Rot. Bonds4

About 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid

2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid (PubChem CID 107601737) has the molecular formula C12H10Br2N4O3 and a molecular weight of 418.05 g/mol. Its IUPAC name is 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
PubChem CID107601737
Molecular FormulaC12H10Br2N4O3
Molecular Weight418.05 g/mol
Exact Mass415.91
IUPAC Name2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)Nc2c(Br)cccc2Br)cn1
InChIInChI=1S/C12H10Br2N4O3/c13-8-2-1-3-9(14)11(8)17-12(21)16-7-4-15-18(5-7)6-10(19)20/h1-5H,6H2,(H,19,20)(H2,16,17,21)
InChIKeyIHIZBDJTBKXPPC-UHFFFAOYSA-N
XLogP3.14
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.05
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 65499226
2-[4-[(3-chlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 61019050
2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid
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2-[4-[(5-methyl-3-pyridinyl)carbamoylamino]pyrazol-1-yl]acetic acid
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2-[4-(2-phenylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191990
2-[4-[(2-bromophenyl)sulfonylamino]pyrazol-1-yl]acetic acid
CID 61018649
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 115521189
2-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
CID 66525084
2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 102907100
2-[4-[(5-amino-5-oxopentyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 106238927
2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 115569282

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid (CID 107601737) is 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)Nc2c(Br)cccc2Br)cn1.
What is the InChIKey of 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is IHIZBDJTBKXPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N4O3/c13-8-2-1-3-9(14)11(8)17-12(21)16-7-4-15-18(5-7)6-10(19)20/h1-5H,6H2,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid?
2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 418.05 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 107601737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).