5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol

C28H32Br2N4O5 — CID 162084883

IUPAC5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol
SMILESCC(C)n1nc(OCc2ccccc2)c(C(=O)O)c1Br.CC(C)n1nc(OCc2ccccc2)c(CO)c1Br
InChIInChI=1S/C14H15BrN2O3.C14H17BrN2O2/c1-9(2)17-12(15)11(14(18)19)13(16-17)20-8-10-6-4-3-5-7-10;1-10(2)17-13(15)12(8-18)14(16-17)19-9-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,18,19);3-7,10,18H,8-9H2,1-2H3
InChIKeyZCVDZTZVGDOHNX-UHFFFAOYSA-N
MW664.40 g/mol
LogP6.80
Rot. Bonds10

About 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol

5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol (PubChem CID 162084883) has the molecular formula C28H32Br2N4O5 and a molecular weight of 664.40 g/mol. Its IUPAC name is 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol
PubChem CID162084883
Molecular FormulaC28H32Br2N4O5
Molecular Weight664.40 g/mol
Exact Mass662.07
IUPAC Name5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol
SMILESCC(C)n1nc(OCc2ccccc2)c(C(=O)O)c1Br.CC(C)n1nc(OCc2ccccc2)c(CO)c1Br
InChIInChI=1S/C14H15BrN2O3.C14H17BrN2O2/c1-9(2)17-12(15)11(14(18)19)13(16-17)20-8-10-6-4-3-5-7-10;1-10(2)17-13(15)12(8-18)14(16-17)19-9-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,18,19);3-7,10,18H,8-9H2,1-2H3
InChIKeyZCVDZTZVGDOHNX-UHFFFAOYSA-N
XLogP6.80
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.40
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-diethyl-3-phenylmethoxypyridazine-4-carboxylic acid
CID 80517770
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid
CID 69313692
4-[2-(hydroxymethyl)phenyl]-3-phenylmethoxy-1,2-oxazole-5-carboxylic acid
CID 145031213
6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid
CID 159161134
5-bromo-3-methyl-6-phenylmethoxypyrimidin-4-one
CID 21090152
CID 6334341
CID 6334341
(2-phenylmethoxy-3-pyridinyl)methanol
CID 59210835
2-(1-phenyl-3-phenylmethoxypyrazol-4-yl)acetic acid
CID 69430505
methyl 2-(5-phenylmethoxy-1H-pyrazol-4-yl)propanoate
CID 69427072
(6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171369307
2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid
CID 166479784

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol?
The IUPAC name of 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol (CID 162084883) is 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol.
What is the SMILES notation for 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol?
The canonical SMILES for 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol is CC(C)n1nc(OCc2ccccc2)c(C(=O)O)c1Br.CC(C)n1nc(OCc2ccccc2)c(CO)c1Br.
What is the InChIKey of 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol?
The InChIKey is ZCVDZTZVGDOHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3.C14H17BrN2O2/c1-9(2)17-12(15)11(14(18)19)13(16-17)20-8-10-6-4-3-5-7-10;1-10(2)17-13(15)12(8-18)14(16-17)19-9-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,18,19);3-7,10,18H,8-9H2,1-2H3.
What are the key properties of 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol?
5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol has a molecular weight of 664.40 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazole-4-carboxylic acid;(5-bromo-3-phenylmethoxy-1-propan-2-ylpyrazol-4-yl)methanol is sourced from PubChem (CID 162084883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).