N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide

C12H13ClN4O5 — CID 78373314

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1NNC([N+](=O)[O-])C1Cl
InChIInChI=1S/C12H13ClN4O5/c13-9-10(15-16-11(9)17(19)20)12(18)14-4-6-1-2-7-8(3-6)22-5-21-7/h1-3,9-11,15-16H,4-5H2,(H,14,18)
InChIKeySNSUJWLXQSHNCO-UHFFFAOYSA-N
MW328.71 g/mol
LogP-0.28
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide (PubChem CID 78373314) has the molecular formula C12H13ClN4O5 and a molecular weight of 328.71 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide
PubChem CID78373314
Molecular FormulaC12H13ClN4O5
Molecular Weight328.71 g/mol
Exact Mass328.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1NNC([N+](=O)[O-])C1Cl
InChIInChI=1S/C12H13ClN4O5/c13-9-10(15-16-11(9)17(19)20)12(18)14-4-6-1-2-7-8(3-6)22-5-21-7/h1-3,9-11,15-16H,4-5H2,(H,14,18)
InChIKeySNSUJWLXQSHNCO-UHFFFAOYSA-N
XLogP-0.28
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide
CID 78211627
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109136698
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
cis-(1S,3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 829726
1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8628054

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide (CID 78373314) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1NNC([N+](=O)[O-])C1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide?
The InChIKey is SNSUJWLXQSHNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O5/c13-9-10(15-16-11(9)17(19)20)12(18)14-4-6-1-2-7-8(3-6)22-5-21-7/h1-3,9-11,15-16H,4-5H2,(H,14,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide has a molecular weight of 328.71 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-5-nitropyrazolidine-3-carboxamide is sourced from PubChem (CID 78373314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).