(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C20H26N4O3 — CID 120926853

IUPAC(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N4O3/c1-3-17(13-4-5-18-19(8-13)27-7-6-26-18)23-20(25)16-11-21-10-15(16)14-9-22-24(2)12-14/h4-5,8-9,12,15-17,21H,3,6-7,10-11H2,1-2H3,(H,23,25)/t15-,16+,17?/m1/s1
InChIKeySAHPZHGDOYFAPL-GARXDOFDSA-N
MW370.45 g/mol
LogP1.76
Rot. Bonds5

About (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120926853) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120926853
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N4O3/c1-3-17(13-4-5-18-19(8-13)27-7-6-26-18)23-20(25)16-11-21-10-15(16)14-9-22-24(2)12-14/h4-5,8-9,12,15-17,21H,3,6-7,10-11H2,1-2H3,(H,23,25)/t15-,16+,17?/m1/s1
InChIKeySAHPZHGDOYFAPL-GARXDOFDSA-N
XLogP1.76
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[2-(dimethylamino)-1-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938260
cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95238057
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine-3-carboxamide
CID 119742450
(3R,4S)-N-[1-(diethylamino)propan-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939840
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920374
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrrolidine-3-carboxamide
CID 120925043
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidine-3-carboxamide;hydrochloride
CID 119299785
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930221
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937117

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120926853) is (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is SAHPZHGDOYFAPL-GARXDOFDSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-3-17(13-4-5-18-19(8-13)27-7-6-26-18)23-20(25)16-11-21-10-15(16)14-9-22-24(2)12-14/h4-5,8-9,12,15-17,21H,3,6-7,10-11H2,1-2H3,(H,23,25)/t15-,16+,17?/m1/s1.
What are the key properties of (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120926853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).