N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide

C26H31N3O5 — CID 93130487

IUPACN-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)C3CCC3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C26H31N3O5/c1-28(26(31)18-6-5-7-18)16-25(30)29-22(19-10-13-23(33-3)24(14-19)34-4)15-21(27-29)17-8-11-20(32-2)12-9-17/h8-14,18,22H,5-7,15-16H2,1-4H3/t22-/m1/s1
InChIKeyBHXXFNQJZZPAFW-JOCHJYFZSA-N
MW465.55 g/mol
LogP3.65
Rot. Bonds8

About N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide

N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide (PubChem CID 93130487) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
PubChem CID93130487
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC NameN-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)C3CCC3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C26H31N3O5/c1-28(26(31)18-6-5-7-18)16-25(30)29-22(19-10-13-23(33-3)24(14-19)34-4)15-21(27-29)17-8-11-20(32-2)12-9-17/h8-14,18,22H,5-7,15-16H2,1-4H3/t22-/m1/s1
InChIKeyBHXXFNQJZZPAFW-JOCHJYFZSA-N
XLogP3.65
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93132305
N-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93130434
1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93131724
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93130490
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopropanecarboxamide
CID 98344156
N-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 51067545
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 93129221
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 93130478
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93130580
1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93131720
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129219

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
The IUPAC name of N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide (CID 93130487) is N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
The canonical SMILES for N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide is COc1ccc(C2=NN(C(=O)CN(C)C(=O)C3CCC3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
The InChIKey is BHXXFNQJZZPAFW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-28(26(31)18-6-5-7-18)16-25(30)29-22(19-10-13-23(33-3)24(14-19)34-4)15-21(27-29)17-8-11-20(32-2)12-9-17/h8-14,18,22H,5-7,15-16H2,1-4H3/t22-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide?
N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 93130487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).