3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide

C17H22N4O3 — CID 154745719

IUPAC3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide
SMILESCOc1nn(C)cc1NC(=O)N1CCC(CO)(c2ccccc2)C1
InChIInChI=1S/C17H22N4O3/c1-20-10-14(15(19-20)24-2)18-16(23)21-9-8-17(11-21,12-22)13-6-4-3-5-7-13/h3-7,10,22H,8-9,11-12H2,1-2H3,(H,18,23)
InChIKeyKBMTVTMYZPWYAB-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.60
Rot. Bonds4

About 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide

3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide (PubChem CID 154745719) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide
PubChem CID154745719
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide
SMILESCOc1nn(C)cc1NC(=O)N1CCC(CO)(c2ccccc2)C1
InChIInChI=1S/C17H22N4O3/c1-20-10-14(15(19-20)24-2)18-16(23)21-9-8-17(11-21,12-22)13-6-4-3-5-7-13/h3-7,10,22H,8-9,11-12H2,1-2H3,(H,18,23)
InChIKeyKBMTVTMYZPWYAB-UHFFFAOYSA-N
XLogP1.60
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide (CID 154745719) is 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide is COc1nn(C)cc1NC(=O)N1CCC(CO)(c2ccccc2)C1.
What is the InChIKey of 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is KBMTVTMYZPWYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-20-10-14(15(19-20)24-2)18-16(23)21-9-8-17(11-21,12-22)13-6-4-3-5-7-13/h3-7,10,22H,8-9,11-12H2,1-2H3,(H,18,23).
What are the key properties of 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide?
3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-(3-methoxy-1-methylpyrazol-4-yl)-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 154745719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).