1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea

C27H31N7O2 — CID 71041401

IUPAC1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccnn3C)C[C@H]2c2ccccc2)c1C
InChIInChI=1S/C27H31N7O2/c1-4-36-26-19(2)25(34(31-26)21-13-9-6-10-14-21)30-27(35)29-23-18-33(24-15-16-28-32(24)3)17-22(23)20-11-7-5-8-12-20/h5-16,22-23H,4,17-18H2,1-3H3,(H2,29,30,35)/t22-,23+/m0/s1
InChIKeyJPOIQECNDIFDMT-XZOQPEGZSA-N
MW485.59 g/mol
LogP4.11
Rot. Bonds7

About 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea

1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea (PubChem CID 71041401) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea
PubChem CID71041401
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccnn3C)C[C@H]2c2ccccc2)c1C
InChIInChI=1S/C27H31N7O2/c1-4-36-26-19(2)25(34(31-26)21-13-9-6-10-14-21)30-27(35)29-23-18-33(24-15-16-28-32(24)3)17-22(23)20-11-7-5-8-12-20/h5-16,22-23H,4,17-18H2,1-3H3,(H2,29,30,35)/t22-,23+/m0/s1
InChIKeyJPOIQECNDIFDMT-XZOQPEGZSA-N
XLogP4.11
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 71041101
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71470654
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118129064
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,3-dimethoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 71041500
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 71041652
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 118128879
1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 118128542
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 153119748
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 118128729
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 118129023
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrazin-2-yloxypyrazol-5-yl)urea
CID 71041567
1-[(4R,5S)-2-ethyl-5-phenyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135230656

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea (CID 71041401) is 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccnn3C)C[C@H]2c2ccccc2)c1C.
What is the InChIKey of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is JPOIQECNDIFDMT-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-4-36-26-19(2)25(34(31-26)21-13-9-6-10-14-21)30-27(35)29-23-18-33(24-15-16-28-32(24)3)17-22(23)20-11-7-5-8-12-20/h5-16,22-23H,4,17-18H2,1-3H3,(H2,29,30,35)/t22-,23+/m0/s1.
What are the key properties of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea?
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 485.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methylpyrazol-3-yl)-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 71041401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).