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

C27H32FN5O2 — CID 71015552

IUPAC1-(5-cyclopropyl-4-methyl-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(C3CC3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C27H32FN5O2/c1-18-25(20-8-9-20)31-33(22-6-4-3-5-7-22)26(18)30-27(34)29-24-17-32(14-15-35-2)16-23(24)19-10-12-21(28)13-11-19/h3-7,10-13,20,23-24H,8-9,14-17H2,1-2H3,(H2,29,30,34)/t23-,24+/m0/s1
InChIKeyCJIZJPVDYZRBOO-BJKOFHAPSA-N
MW477.58 g/mol
LogP4.43
Rot. Bonds8

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

1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71015552) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71015552
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name1-(5-cyclopropyl-4-methyl-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(C3CC3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C27H32FN5O2/c1-18-25(20-8-9-20)31-33(22-6-4-3-5-7-22)26(18)30-27(34)29-24-17-32(14-15-35-2)16-23(24)19-10-12-21(28)13-11-19/h3-7,10-13,20,23-24H,8-9,14-17H2,1-2H3,(H2,29,30,34)/t23-,24+/m0/s1
InChIKeyCJIZJPVDYZRBOO-BJKOFHAPSA-N
XLogP4.43
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71015552) is 1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(5-cyclopropyl-4-methyl-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(C3CC3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is CJIZJPVDYZRBOO-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-18-25(20-8-9-20)31-33(22-6-4-3-5-7-22)26(18)30-27(34)29-24-17-32(14-15-35-2)16-23(24)19-10-12-21(28)13-11-19/h3-7,10-13,20,23-24H,8-9,14-17H2,1-2H3,(H2,29,30,34)/t23-,24+/m0/s1.
What are the key properties of 1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 477.58 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-4-methyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71015552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).