3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea

C32H33ClN4O3 — CID 4592038

IUPAC3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(CC(=O)N2CCn3cccc3C2c2cccc(Oc3ccccc3)c2)C(C)C)cc1Cl
InChIInChI=1S/C32H33ClN4O3/c1-22(2)37(32(39)34-25-15-14-23(3)28(33)20-25)21-30(38)36-18-17-35-16-8-13-29(35)31(36)24-9-7-12-27(19-24)40-26-10-5-4-6-11-26/h4-16,19-20,22,31H,17-18,21H2,1-3H3,(H,34,39)
InChIKeyJNLOVTWCUMNXIF-UHFFFAOYSA-N
MW557.09 g/mol
LogP7.12
Rot. Bonds7

About 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea

3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea (PubChem CID 4592038) has the molecular formula C32H33ClN4O3 and a molecular weight of 557.09 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
PubChem CID4592038
Molecular FormulaC32H33ClN4O3
Molecular Weight557.09 g/mol
Exact Mass556.22
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(CC(=O)N2CCn3cccc3C2c2cccc(Oc3ccccc3)c2)C(C)C)cc1Cl
InChIInChI=1S/C32H33ClN4O3/c1-22(2)37(32(39)34-25-15-14-23(3)28(33)20-25)21-30(38)36-18-17-35-16-8-13-29(35)31(36)24-9-7-12-27(19-24)40-26-10-5-4-6-11-26/h4-16,19-20,22,31H,17-18,21H2,1-3H3,(H,34,39)
InChIKeyJNLOVTWCUMNXIF-UHFFFAOYSA-N
XLogP7.12
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea with MolForge

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Related Compounds

3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
CID 5058022
3-fluoro-N-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-ylbenzamide
CID 3659813
N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
CID 5156161
1-(2-methoxyethyl)-3-(3-methylphenyl)-1-[2-oxo-2-[(1R)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]urea
CID 98439828
3-(2-methylphenyl)-1-[2-oxo-2-[(1S)-1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propylurea
CID 93115445
3-(4-ethoxyphenyl)-1-[2-oxo-2-[1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
CID 4198841
1-[2-[(1R)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 93115490
4-bromo-N-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3505089
1-[2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)-1-propylurea
CID 4126766
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-methoxy-N-propan-2-ylbenzamide
CID 4637987
3-chloro-N-[2-[(1S)-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 92946730
N-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 5204845

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea (CID 4592038) is 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea is Cc1ccc(NC(=O)N(CC(=O)N2CCn3cccc3C2c2cccc(Oc3ccccc3)c2)C(C)C)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea?
The InChIKey is JNLOVTWCUMNXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O3/c1-22(2)37(32(39)34-25-15-14-23(3)28(33)20-25)21-30(38)36-18-17-35-16-8-13-29(35)31(36)24-9-7-12-27(19-24)40-26-10-5-4-6-11-26/h4-16,19-20,22,31H,17-18,21H2,1-3H3,(H,34,39).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea?
3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea has a molecular weight of 557.09 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea is sourced from PubChem (CID 4592038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).