1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid

C19H17BrN2O3 — CID 11235004

IUPAC1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C19H17BrN2O3/c1-13-9-17(19(23)24)21-22(13)11-15-10-16(20)7-8-18(15)25-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,23,24)
InChIKeyNIKRNNCEAFBTLC-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.28
Rot. Bonds6

About 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid

1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11235004) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11235004
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C19H17BrN2O3/c1-13-9-17(19(23)24)21-22(13)11-15-10-16(20)7-8-18(15)25-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,23,24)
InChIKeyNIKRNNCEAFBTLC-UHFFFAOYSA-N
XLogP4.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 11235004) is 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is NIKRNNCEAFBTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-13-9-17(19(23)24)21-22(13)11-15-10-16(20)7-8-18(15)25-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,23,24).
What are the key properties of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 401.26 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11235004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).