1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea

C25H32N4O4 — CID 93132491

IUPAC1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)NC(C)(C)C)[C@@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)26-24(31)28(4)16-23(30)29-22(18-9-13-20(33-6)14-10-18)15-21(27-29)17-7-11-19(32-5)12-8-17/h7-14,22H,15-16H2,1-6H3,(H,26,31)/t22-/m1/s1
InChIKeyVGKFYALGDFNUBI-JOCHJYFZSA-N
MW452.56 g/mol
LogP3.82
Rot. Bonds6

About 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea

1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea (PubChem CID 93132491) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea.

Molecular Properties

Compound Name1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea
PubChem CID93132491
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)NC(C)(C)C)[C@@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)26-24(31)28(4)16-23(30)29-22(18-9-13-20(33-6)14-10-18)15-21(27-29)17-7-11-19(32-5)12-8-17/h7-14,22H,15-16H2,1-6H3,(H,26,31)/t22-/m1/s1
InChIKeyVGKFYALGDFNUBI-JOCHJYFZSA-N
XLogP3.82
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-1-[2-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
CID 42817596
3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
CID 51067979
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
CID 93132483
1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93131504
1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93132514
1-[2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93131751
N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93132305
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
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132314
N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 93132301
1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 42844639

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea?
The IUPAC name of 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea (CID 93132491) is 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea.
What is the SMILES notation for 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea?
The canonical SMILES for 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea is COc1ccc(C2=NN(C(=O)CN(C)C(=O)NC(C)(C)C)[C@@H](c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea?
The InChIKey is VGKFYALGDFNUBI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-25(2,3)26-24(31)28(4)16-23(30)29-22(18-9-13-20(33-6)14-10-18)15-21(27-29)17-7-11-19(32-5)12-8-17/h7-14,22H,15-16H2,1-6H3,(H,26,31)/t22-/m1/s1.
What are the key properties of 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea?
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea has a molecular weight of 452.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea is sourced from PubChem (CID 93132491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).