3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid

C14H13BrClN3O3 — CID 4867417

IUPAC3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid
SMILESCC(Cn1cc(Br)cn1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H13BrClN3O3/c1-8(6-19-7-10(15)5-17-19)13(20)18-12-4-9(14(21)22)2-3-11(12)16/h2-5,7-8H,6H2,1H3,(H,18,20)(H,21,22)
InChIKeyMIUMRDKIJYXPMR-UHFFFAOYSA-N
MW386.63 g/mol
LogP3.27
Rot. Bonds5

About 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid

3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid (PubChem CID 4867417) has the molecular formula C14H13BrClN3O3 and a molecular weight of 386.63 g/mol. Its IUPAC name is 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid
PubChem CID4867417
Molecular FormulaC14H13BrClN3O3
Molecular Weight386.63 g/mol
Exact Mass384.98
IUPAC Name3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid
SMILESCC(Cn1cc(Br)cn1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H13BrClN3O3/c1-8(6-19-7-10(15)5-17-19)13(20)18-12-4-9(14(21)22)2-3-11(12)16/h2-5,7-8H,6H2,1H3,(H,18,20)(H,21,22)
InChIKeyMIUMRDKIJYXPMR-UHFFFAOYSA-N
XLogP3.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(4-bromopyrazol-1-yl)-N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 35529843
(2R)-3-(4-bromopyrazol-1-yl)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 40648018
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19564609
3-(4-bromopyrazol-1-yl)-N-butan-2-yl-2-methylpropanamide
CID 19564677
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4865431
3-(4-bromopyrazol-1-yl)-2-methyl-N-(1-methylpyrazol-3-yl)propanamide
CID 19566261
3-(4-bromopyrazol-1-yl)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
CID 19566282
3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19564680
3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
CID 19566225
methyl 4-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19566285
4-chloro-3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007973

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid (CID 4867417) is 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid is CC(Cn1cc(Br)cn1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid?
The InChIKey is MIUMRDKIJYXPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O3/c1-8(6-19-7-10(15)5-17-19)13(20)18-12-4-9(14(21)22)2-3-11(12)16/h2-5,7-8H,6H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid?
3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid has a molecular weight of 386.63 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 4867417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).