5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one

C32H34N4O3 — CID 4222779

IUPAC5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCCCCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C32H34N4O3/c1-4-5-12-21-39-27-19-17-24(18-20-27)30(28-22(2)33-35(31(28)37)25-13-8-6-9-14-25)29-23(3)34-36(32(29)38)26-15-10-7-11-16-26/h6-11,13-20,30,33-34H,4-5,12,21H2,1-3H3
InChIKeyPVWYFGQHOQRECI-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.01
Rot. Bonds10

About 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 4222779) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID4222779
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCCCCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C32H34N4O3/c1-4-5-12-21-39-27-19-17-24(18-20-27)30(28-22(2)33-35(31(28)37)25-13-8-6-9-14-25)29-23(3)34-36(32(29)38)26-15-10-7-11-16-26/h6-11,13-20,30,33-34H,4-5,12,21H2,1-3H3
InChIKeyPVWYFGQHOQRECI-UHFFFAOYSA-N
XLogP6.01
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50887389
1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 44724758
4-[(3-chloro-4,5-diethoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50886727
4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 91962672
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
4-[(2-hydroxynaphthalen-1-yl)-(4-phenylphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 177414285
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
4-[[6-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229959
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
CID 3656976

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one (CID 4222779) is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one is CCCCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is PVWYFGQHOQRECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-4-5-12-21-39-27-19-17-24(18-20-27)30(28-22(2)33-35(31(28)37)25-13-8-6-9-14-25)29-23(3)34-36(32(29)38)26-15-10-7-11-16-26/h6-11,13-20,30,33-34H,4-5,12,21H2,1-3H3.
What are the key properties of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 522.65 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 4222779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).