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

C27H36N4O5 — CID 93132483

IUPAC1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(OC)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C27H36N4O5/c1-27(2,3)28-26(33)30(15-16-34-4)18-25(32)31-24(20-9-13-22(36-6)14-10-20)17-23(29-31)19-7-11-21(35-5)12-8-19/h7-14,24H,15-18H2,1-6H3,(H,28,33)/t24-/m1/s1
InChIKeyNWVWNKDXGDUMPI-XMMPIXPASA-N
MW496.61 g/mol
LogP3.84
Rot. Bonds9

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

1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea (PubChem CID 93132483) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 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-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
PubChem CID93132483
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(OC)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C27H36N4O5/c1-27(2,3)28-26(33)30(15-16-34-4)18-25(32)31-24(20-9-13-22(36-6)14-10-20)17-23(29-31)19-7-11-21(35-5)12-8-19/h7-14,24H,15-18H2,1-6H3,(H,28,33)/t24-/m1/s1
InChIKeyNWVWNKDXGDUMPI-XMMPIXPASA-N
XLogP3.84
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93131752
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea
CID 93132491
3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
CID 93131500
3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93130278
1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93132506
2-methoxy-N-(2-methoxyethyl)-N-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 71958741
3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 83288267
N-[2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98175015
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98440552
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
1-[2-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propylurea
CID 51067751
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 93132185

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-(2-methoxyethyl)urea?
The IUPAC name of 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea (CID 93132483) is 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea.
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-(2-methoxyethyl)urea?
The canonical SMILES for 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea is COCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(OC)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of 1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea?
The InChIKey is NWVWNKDXGDUMPI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36N4O5/c1-27(2,3)28-26(33)30(15-16-34-4)18-25(32)31-24(20-9-13-22(36-6)14-10-20)17-23(29-31)19-7-11-21(35-5)12-8-19/h7-14,24H,15-18H2,1-6H3,(H,28,33)/t24-/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-(2-methoxyethyl)urea?
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea has a molecular weight of 496.61 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyethyl)urea is sourced from PubChem (CID 93132483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).