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(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C17H20N4O3 — CID 154796944

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CN(Cc3cccc4c3OCO4)C[C@@H]2C(N)=O)cn1
InChIInChI=1S/C17H20N4O3/c1-20-6-12(5-19-20)13-8-21(9-14(13)17(18)22)7-11-3-2-4-15-16(11)24-10-23-15/h2-6,13-14H,7-10H2,1H3,(H2,18,22)/t13-,14+/m1/s1
InChIKeyUEVMLQNSIKUAHE-KGLIPLIRSA-N
MW328.37 g/mol
LogP0.85
Rot. Bonds4

About (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 154796944) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID154796944
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CN(Cc3cccc4c3OCO4)C[C@@H]2C(N)=O)cn1
InChIInChI=1S/C17H20N4O3/c1-20-6-12(5-19-20)13-8-21(9-14(13)17(18)22)7-11-3-2-4-15-16(11)24-10-23-15/h2-6,13-14H,7-10H2,1H3,(H2,18,22)/t13-,14+/m1/s1
InChIKeyUEVMLQNSIKUAHE-KGLIPLIRSA-N
XLogP0.85
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 154796944) is (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CN(Cc3cccc4c3OCO4)C[C@@H]2C(N)=O)cn1.
What is the InChIKey of (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is UEVMLQNSIKUAHE-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20-6-12(5-19-20)13-8-21(9-14(13)17(18)22)7-11-3-2-4-15-16(11)24-10-23-15/h2-6,13-14H,7-10H2,1H3,(H2,18,22)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1,3-benzodioxol-4-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 154796944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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