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

C26H39N5O3 — CID 71471167

IUPAC1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C(C)(C)C)nn2C2CCOCC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H39N5O3/c1-26(2,3)23-16-24(31(29-23)20-10-13-34-14-11-20)28-25(32)27-22-18-30(12-15-33-4)17-21(22)19-8-6-5-7-9-19/h5-9,16,20-22H,10-15,17-18H2,1-4H3,(H2,27,28,32)/t21-,22+/m0/s1
InChIKeyCPDUGSMJIJSOTI-FCHUYYIVSA-N
MW469.63 g/mol
LogP3.77
Rot. Bonds7

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

1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (PubChem CID 71471167) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
PubChem CID71471167
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C(C)(C)C)nn2C2CCOCC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H39N5O3/c1-26(2,3)23-16-24(31(29-23)20-10-13-34-14-11-20)28-25(32)27-22-18-30(12-15-33-4)17-21(22)19-8-6-5-7-9-19/h5-9,16,20-22H,10-15,17-18H2,1-4H3,(H2,27,28,32)/t21-,22+/m0/s1
InChIKeyCPDUGSMJIJSOTI-FCHUYYIVSA-N
XLogP3.77
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (CID 71471167) is 1-[3-tert-butyl-1-(oxan-4-yl)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-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(oxan-4-yl)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)nn2C2CCOCC2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is CPDUGSMJIJSOTI-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-26(2,3)23-16-24(31(29-23)20-10-13-34-14-11-20)28-25(32)27-22-18-30(12-15-33-4)17-21(22)19-8-6-5-7-9-19/h5-9,16,20-22H,10-15,17-18H2,1-4H3,(H2,27,28,32)/t21-,22+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 469.63 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 71471167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).