4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid

C31H30N2O5 — CID 174757627

IUPAC4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2ccn(CC3CC3)n2)ccc1OCc1c(C)cccc1Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C31H30N2O5/c1-19-4-3-5-22(15-23-8-9-25(30(34)35)16-26(23)31(36)37)27(19)18-38-29-11-10-24(14-20(29)2)28-12-13-33(32-28)17-21-6-7-21/h3-5,8-14,16,21H,6-7,15,17-18H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyVRFFKOJTPKJNBQ-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.14
Rot. Bonds10

About 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid

4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174757627) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID174757627
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2ccn(CC3CC3)n2)ccc1OCc1c(C)cccc1Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C31H30N2O5/c1-19-4-3-5-22(15-23-8-9-25(30(34)35)16-26(23)31(36)37)27(19)18-38-29-11-10-24(14-20(29)2)28-12-13-33(32-28)17-21-6-7-21/h3-5,8-14,16,21H,6-7,15,17-18H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyVRFFKOJTPKJNBQ-UHFFFAOYSA-N
XLogP6.14
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid (CID 174757627) is 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid is Cc1cc(-c2ccn(CC3CC3)n2)ccc1OCc1c(C)cccc1Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is VRFFKOJTPKJNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-19-4-3-5-22(15-23-8-9-25(30(34)35)16-26(23)31(36)37)27(19)18-38-29-11-10-24(14-20(29)2)28-12-13-33(32-28)17-21-6-7-21/h3-5,8-14,16,21H,6-7,15,17-18H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 510.59 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174757627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).