1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea

C30H30F3N5O3 — CID 118128851

IUPAC1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccccc3OC(F)(F)F)C[C@H]2c2ccccc2)c1C
InChIInChI=1S/C30H30F3N5O3/c1-3-40-28-20(2)27(38(36-28)22-14-8-5-9-15-22)35-29(39)34-24-19-37(18-23(24)21-12-6-4-7-13-21)25-16-10-11-17-26(25)41-30(31,32)33/h4-17,23-24H,3,18-19H2,1-2H3,(H2,34,35,39)/t23-,24+/m0/s1
InChIKeyQIRTYDGMTVJNDF-BJKOFHAPSA-N
MW565.60 g/mol
LogP6.27
Rot. Bonds8

About 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea

1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea (PubChem CID 118128851) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
PubChem CID118128851
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC Name1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccccc3OC(F)(F)F)C[C@H]2c2ccccc2)c1C
InChIInChI=1S/C30H30F3N5O3/c1-3-40-28-20(2)27(38(36-28)22-14-8-5-9-15-22)35-29(39)34-24-19-37(18-23(24)21-12-6-4-7-13-21)25-16-10-11-17-26(25)41-30(31,32)33/h4-17,23-24H,3,18-19H2,1-2H3,(H2,34,35,39)/t23-,24+/m0/s1
InChIKeyQIRTYDGMTVJNDF-BJKOFHAPSA-N
XLogP6.27
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea (CID 118128851) is 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(c3ccccc3OC(F)(F)F)C[C@H]2c2ccccc2)c1C.
What is the InChIKey of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea?
The InChIKey is QIRTYDGMTVJNDF-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-3-40-28-20(2)27(38(36-28)22-14-8-5-9-15-22)35-29(39)34-24-19-37(18-23(24)21-12-6-4-7-13-21)25-16-10-11-17-26(25)41-30(31,32)33/h4-17,23-24H,3,18-19H2,1-2H3,(H2,34,35,39)/t23-,24+/m0/s1.
What are the key properties of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea?
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea has a molecular weight of 565.60 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 118128851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).