(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide

C16H16N4O4 — CID 94814435

IUPAC(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cn[nH]c1)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N4O4/c21-15(19-11-7-17-18-8-11)12-2-1-5-20(12)16(22)10-3-4-13-14(6-10)24-9-23-13/h3-4,6-8,12H,1-2,5,9H2,(H,17,18)(H,19,21)/t12-/m1/s1
InChIKeyZRCPKDSOJJGOGI-GFCCVEGCSA-N
MW328.33 g/mol
LogP1.38
Rot. Bonds3

About (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide

(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 94814435) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide
PubChem CID94814435
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cn[nH]c1)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N4O4/c21-15(19-11-7-17-18-8-11)12-2-1-5-20(12)16(22)10-3-4-13-14(6-10)24-9-23-13/h3-4,6-8,12H,1-2,5,9H2,(H,17,18)(H,19,21)/t12-/m1/s1
InChIKeyZRCPKDSOJJGOGI-GFCCVEGCSA-N
XLogP1.38
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
1-(1,3-benzodioxole-5-carbonyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide;hydrochloride
CID 119450444
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014
N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119613771
cis-(1R,3S)-3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678369
(2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768660
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543515
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576503
N-[2-(4-aminophenyl)ethyl]-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119547884
1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167712

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide (CID 94814435) is (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide is O=C(Nc1cn[nH]c1)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is ZRCPKDSOJJGOGI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-15(19-11-7-17-18-8-11)12-2-1-5-20(12)16(22)10-3-4-13-14(6-10)24-9-23-13/h3-4,6-8,12H,1-2,5,9H2,(H,17,18)(H,19,21)/t12-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide?
(2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 328.33 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxole-5-carbonyl)-N-(1H-pyrazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 94814435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).