4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

C16H14BrN5O4 — CID 19500333

IUPAC4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2cnn(COc3ccc(Br)cc3)c2)c(C(=O)O)n1
InChIInChI=1S/C16H14BrN5O4/c1-21-8-13(14(20-21)16(24)25)15(23)19-11-6-18-22(7-11)9-26-12-4-2-10(17)3-5-12/h2-8H,9H2,1H3,(H,19,23)(H,24,25)
InChIKeyDMFXFOFIXQWJEX-UHFFFAOYSA-N
MW420.22 g/mol
LogP2.37
Rot. Bonds6

About 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19500333) has the molecular formula C16H14BrN5O4 and a molecular weight of 420.22 g/mol. Its IUPAC name is 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19500333
Molecular FormulaC16H14BrN5O4
Molecular Weight420.22 g/mol
Exact Mass419.02
IUPAC Name4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2cnn(COc3ccc(Br)cc3)c2)c(C(=O)O)n1
InChIInChI=1S/C16H14BrN5O4/c1-21-8-13(14(20-21)16(24)25)15(23)19-11-6-18-22(7-11)9-26-12-4-2-10(17)3-5-12/h2-8H,9H2,1H3,(H,19,23)(H,24,25)
InChIKeyDMFXFOFIXQWJEX-UHFFFAOYSA-N
XLogP2.37
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266332
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 19262899
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280381
1-[(4-bromophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272527
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276356
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262102
1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19404021
4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498606
1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid
CID 19500424
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271887
3-bromo-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462295
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277281

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19500333) is 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(C(=O)Nc2cnn(COc3ccc(Br)cc3)c2)c(C(=O)O)n1.
What is the InChIKey of 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is DMFXFOFIXQWJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O4/c1-21-8-13(14(20-21)16(24)25)15(23)19-11-6-18-22(7-11)9-26-12-4-2-10(17)3-5-12/h2-8H,9H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 420.22 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19500333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).