2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide

C13H13ClN4O3 — CID 43695202

IUPAC2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(NCc2cc(Cl)c3c(c2)OCO3)cn1
InChIInChI=1S/C13H13ClN4O3/c14-10-1-8(2-11-13(10)21-7-20-11)3-16-9-4-17-18(5-9)6-12(15)19/h1-2,4-5,16H,3,6-7H2,(H2,15,19)
InChIKeyFODJOPHELNCNCX-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.36
Rot. Bonds5

About 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide

2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide (PubChem CID 43695202) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
PubChem CID43695202
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(NCc2cc(Cl)c3c(c2)OCO3)cn1
InChIInChI=1S/C13H13ClN4O3/c14-10-1-8(2-11-13(10)21-7-20-11)3-16-9-4-17-18(5-9)6-12(15)19/h1-2,4-5,16H,3,6-7H2,(H2,15,19)
InChIKeyFODJOPHELNCNCX-UHFFFAOYSA-N
XLogP1.36
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-4-ylmethylamino)pyrazol-1-yl]acetamide
CID 43695077
2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
CID 43695324
2-[4-[(3-chloro-4-methylphenyl)methylamino]pyrazol-1-yl]acetamide
CID 106816369
2-[4-[(2,4-dichlorophenyl)methylamino]pyrazol-1-yl]acetamide
CID 43695144
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61350794
2-[4-[(4-ethylphenyl)methylamino]pyrazol-1-yl]acetamide
CID 43695116
2-[4-[(4-tert-butylphenyl)methylamino]pyrazol-1-yl]acetamide
CID 43695086
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
CID 106275702
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
CID 61236596
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648733
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide (CID 43695202) is 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide is NC(=O)Cn1cc(NCc2cc(Cl)c3c(c2)OCO3)cn1.
What is the InChIKey of 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide?
The InChIKey is FODJOPHELNCNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-10-1-8(2-11-13(10)21-7-20-11)3-16-9-4-17-18(5-9)6-12(15)19/h1-2,4-5,16H,3,6-7H2,(H2,15,19).
What are the key properties of 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide?
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide has a molecular weight of 308.73 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 43695202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).