2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

C17H16BrN5O3 — CID 19500822

IUPAC2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cccc(Cn2cc(Br)c(NC(=O)c3cnn(CC(=O)O)c3)n2)c1
InChIInChI=1S/C17H16BrN5O3/c1-11-3-2-4-12(5-11)7-23-9-14(18)16(21-23)20-17(26)13-6-19-22(8-13)10-15(24)25/h2-6,8-9H,7,10H2,1H3,(H,24,25)(H,20,21,26)
InChIKeyQCMOSJZAQCAZEF-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.54
Rot. Bonds6

About 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500822) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500822
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cccc(Cn2cc(Br)c(NC(=O)c3cnn(CC(=O)O)c3)n2)c1
InChIInChI=1S/C17H16BrN5O3/c1-11-3-2-4-12(5-11)7-23-9-14(18)16(21-23)20-17(26)13-6-19-22(8-13)10-15(24)25/h2-6,8-9H,7,10H2,1H3,(H,24,25)(H,20,21,26)
InChIKeyQCMOSJZAQCAZEF-UHFFFAOYSA-N
XLogP2.54
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504809
3-[4-[[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471409
2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500724
2-[4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500639
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19394532
4-bromo-1-ethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267419
2-[4-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504686
4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496420
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19347187
N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 35274937
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19394593

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19500822) is 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1cccc(Cn2cc(Br)c(NC(=O)c3cnn(CC(=O)O)c3)n2)c1.
What is the InChIKey of 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is QCMOSJZAQCAZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c1-11-3-2-4-12(5-11)7-23-9-14(18)16(21-23)20-17(26)13-6-19-22(8-13)10-15(24)25/h2-6,8-9H,7,10H2,1H3,(H,24,25)(H,20,21,26).
What are the key properties of 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 418.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).