2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid

C12H14BrN5O3 — CID 19500739

IUPAC2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCCn1ncc(Br)c1CNC(=O)c1cnn(CC(=O)O)c1
InChIInChI=1S/C12H14BrN5O3/c1-2-18-10(9(13)4-16-18)5-14-12(21)8-3-15-17(6-8)7-11(19)20/h3-4,6H,2,5,7H2,1H3,(H,14,21)(H,19,20)
InChIKeySOPOVXIJNNSNDV-UHFFFAOYSA-N
MW356.18 g/mol
LogP0.88
Rot. Bonds6

About 2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid

2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500739) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500739
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid
SMILESCCn1ncc(Br)c1CNC(=O)c1cnn(CC(=O)O)c1
InChIInChI=1S/C12H14BrN5O3/c1-2-18-10(9(13)4-16-18)5-14-12(21)8-3-15-17(6-8)7-11(19)20/h3-4,6H,2,5,7H2,1H3,(H,14,21)(H,19,20)
InChIKeySOPOVXIJNNSNDV-UHFFFAOYSA-N
XLogP0.88
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-phenylbenzamide
CID 19323151
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500808
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-chlorobenzamide
CID 19322995
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19323020
2-[4-[2-(dimethylamino)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500660
4-bromo-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19480556
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281732
2-[4-(furan-2-ylmethylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19621941
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19323105
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521721
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19323090
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513750

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid (CID 19500739) is 2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid is CCn1ncc(Br)c1CNC(=O)c1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is SOPOVXIJNNSNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c1-2-18-10(9(13)4-16-18)5-14-12(21)8-3-15-17(6-8)7-11(19)20/h3-4,6H,2,5,7H2,1H3,(H,14,21)(H,19,20).
What are the key properties of 2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 356.18 g/mol, XLogP of 0.88, 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-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).