1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C25H30FN5O2 — CID 71041078

IUPAC1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C25H30FN5O2/c1-17-18(2)29-31(21-7-5-4-6-8-21)24(17)28-25(32)27-23-16-30(13-14-33-3)15-22(23)19-9-11-20(26)12-10-19/h4-12,22-23H,13-16H2,1-3H3,(H2,27,28,32)/t22-,23+/m0/s1
InChIKeyWBCDMQGFIRLLBV-XZOQPEGZSA-N
MW451.55 g/mol
LogP3.86
Rot. Bonds7

About 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041078) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041078
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C25H30FN5O2/c1-17-18(2)29-31(21-7-5-4-6-8-21)24(17)28-25(32)27-23-16-30(13-14-33-3)15-22(23)19-9-11-20(26)12-10-19/h4-12,22-23H,13-16H2,1-3H3,(H2,27,28,32)/t22-,23+/m0/s1
InChIKeyWBCDMQGFIRLLBV-XZOQPEGZSA-N
XLogP3.86
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041078) is 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is WBCDMQGFIRLLBV-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-17-18(2)29-31(21-7-5-4-6-8-21)24(17)28-25(32)27-23-16-30(13-14-33-3)15-22(23)19-9-11-20(26)12-10-19/h4-12,22-23H,13-16H2,1-3H3,(H2,27,28,32)/t22-,23+/m0/s1.
What are the key properties of 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 451.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).