2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

C17H18BrN3O3 — CID 120696592

IUPAC2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2(c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C17H18BrN3O3/c1-16(2,15(23)24)21-10-13(9-19-21)20-14(22)17(7-8-17)11-3-5-12(18)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyBDHZGNXFETWUSY-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696592) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696592
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2(c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C17H18BrN3O3/c1-16(2,15(23)24)21-10-13(9-19-21)20-14(22)17(7-8-17)11-3-5-12(18)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyBDHZGNXFETWUSY-UHFFFAOYSA-N
XLogP3.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696592) is 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)C2(c3ccc(Br)cc3)CC2)cn1.
What is the InChIKey of 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is BDHZGNXFETWUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-16(2,15(23)24)21-10-13(9-19-21)20-14(22)17(7-8-17)11-3-5-12(18)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 392.25 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).