1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea

C28H37N5O2 — CID 118128818

IUPAC1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H37N5O2/c1-20-11-9-10-14-24(20)33-26(17-25(31-33)28(2,3)4)30-27(34)29-23-19-32(15-16-35-5)18-22(23)21-12-7-6-8-13-21/h6-14,17,22-23H,15-16,18-19H2,1-5H3,(H2,29,30,34)/t22-,23+/m0/s1
InChIKeyJALSCJKCIQEREC-XZOQPEGZSA-N
MW475.64 g/mol
LogP4.71
Rot. Bonds7

About 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea

1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (PubChem CID 118128818) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
PubChem CID118128818
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H37N5O2/c1-20-11-9-10-14-24(20)33-26(17-25(31-33)28(2,3)4)30-27(34)29-23-19-32(15-16-35-5)18-22(23)21-12-7-6-8-13-21/h6-14,17,22-23H,15-16,18-19H2,1-5H3,(H2,29,30,34)/t22-,23+/m0/s1
InChIKeyJALSCJKCIQEREC-XZOQPEGZSA-N
XLogP4.71
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (CID 118128818) is 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2C)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is JALSCJKCIQEREC-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-20-11-9-10-14-24(20)33-26(17-25(31-33)28(2,3)4)30-27(34)29-23-19-32(15-16-35-5)18-22(23)21-12-7-6-8-13-21/h6-14,17,22-23H,15-16,18-19H2,1-5H3,(H2,29,30,34)/t22-,23+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 475.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 118128818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).