3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C25H29N3O5 — CID 70583969

IUPAC3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C)[nH]n1.O=C(O)[C@@H]1CC(OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5.C5H8N2/c22-19(23)18-11-17(25-13-15-7-3-1-4-8-15)12-21(18)20(24)26-14-16-9-5-2-6-10-16;1-4-3-5(2)7-6-4/h1-10,17-18H,11-14H2,(H,22,23);3H,1-2H3,(H,6,7)/t17?,18-;/m0./s1
InChIKeyJTZQXGIMKFALFV-SZOUEMSFSA-N
MW451.52 g/mol
LogP4.09
Rot. Bonds6

About 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 70583969) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID70583969
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C)[nH]n1.O=C(O)[C@@H]1CC(OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5.C5H8N2/c22-19(23)18-11-17(25-13-15-7-3-1-4-8-15)12-21(18)20(24)26-14-16-9-5-2-6-10-16;1-4-3-5(2)7-6-4/h1-10,17-18H,11-14H2,(H,22,23);3H,1-2H3,(H,6,7)/t17?,18-;/m0./s1
InChIKeyJTZQXGIMKFALFV-SZOUEMSFSA-N
XLogP4.09
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 70583969) is 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is Cc1cc(C)[nH]n1.O=C(O)[C@@H]1CC(OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is JTZQXGIMKFALFV-SZOUEMSFSA-N. The full InChI is InChI=1S/C20H21NO5.C5H8N2/c22-19(23)18-11-17(25-13-15-7-3-1-4-8-15)12-21(18)20(24)26-14-16-9-5-2-6-10-16;1-4-3-5(2)7-6-4/h1-10,17-18H,11-14H2,(H,22,23);3H,1-2H3,(H,6,7)/t17?,18-;/m0./s1.
What are the key properties of 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole;(2S)-4-phenylmethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70583969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).