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

C17H20N4O3 — CID 154796944

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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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 120963535
(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120963523
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
1,3-benzodioxol-4-yl-[(3S,4R)-3-(methoxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 154798794
(3R,4S)-4-(1-methylpyrazol-4-yl)-1-[(2-methylquinolin-6-yl)methyl]pyrrolidine-3-carboxamide
CID 154801731
(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770550
(3R,4S)-1-(furan-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120949908
(3R,4S)-1-(4-cyclobutylbenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120951893
2-[4-(1,3-benzodioxol-4-ylmethylamino)pyrazol-1-yl]acetamide
CID 43695077
(4S,5R)-4-[(1,3-benzodioxol-4-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005167
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009873
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009872

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).