bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate

C36H36N6O5 — CID 70361920

IUPACbis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate
SMILESCc1ccc(-n2ccc(Nc3ccc(CC(=O)O)cc3)n2)cc1.Cc1ccc(-n2ccc(Nc3ccc(CC(=O)O)cc3)n2)cc1.O
InChIInChI=1S/2C18H17N3O2.H2O/c2*1-13-2-8-16(9-3-13)21-11-10-17(20-21)19-15-6-4-14(5-7-15)12-18(22)23;/h2*2-11H,12H2,1H3,(H,19,20)(H,22,23);1H2
InChIKeyLFBQWQMQTWCOHR-UHFFFAOYSA-N
MW632.72 g/mol
LogP6.28
Rot. Bonds10

About bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate

bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate (PubChem CID 70361920) has the molecular formula C36H36N6O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate.

Molecular Properties

Compound Namebis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate
PubChem CID70361920
Molecular FormulaC36H36N6O5
Molecular Weight632.72 g/mol
Exact Mass632.27
IUPAC Namebis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate
SMILESCc1ccc(-n2ccc(Nc3ccc(CC(=O)O)cc3)n2)cc1.Cc1ccc(-n2ccc(Nc3ccc(CC(=O)O)cc3)n2)cc1.O
InChIInChI=1S/2C18H17N3O2.H2O/c2*1-13-2-8-16(9-3-13)21-11-10-17(20-21)19-15-6-4-14(5-7-15)12-18(22)23;/h2*2-11H,12H2,1H3,(H,19,20)(H,22,23);1H2
InChIKeyLFBQWQMQTWCOHR-UHFFFAOYSA-N
XLogP6.28
TPSA165.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate?
The IUPAC name of bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate (CID 70361920) is bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate.
What is the SMILES notation for bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate?
The canonical SMILES for bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate is Cc1ccc(-n2ccc(Nc3ccc(CC(=O)O)cc3)n2)cc1.Cc1ccc(-n2ccc(Nc3ccc(CC(=O)O)cc3)n2)cc1.O.
What is the InChIKey of bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate?
The InChIKey is LFBQWQMQTWCOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17N3O2.H2O/c2*1-13-2-8-16(9-3-13)21-11-10-17(20-21)19-15-6-4-14(5-7-15)12-18(22)23;/h2*2-11H,12H2,1H3,(H,19,20)(H,22,23);1H2.
What are the key properties of bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate?
bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate has a molecular weight of 632.72 g/mol, XLogP of 6.28, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-[[1-(4-methylphenyl)pyrazol-3-yl]amino]phenyl]acetic acid);hydrate is sourced from PubChem (CID 70361920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).