N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine

C11H11N3O2 — CID 43583965

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine
SMILESc1cc(CNc2cn[nH]c2)c2c(c1)OCO2
InChIInChI=1S/C11H11N3O2/c1-2-8(4-12-9-5-13-14-6-9)11-10(3-1)15-7-16-11/h1-3,5-6,12H,4,7H2,(H,13,14)
InChIKeyBXPYISPOPYUHHF-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.75
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine

N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine (PubChem CID 43583965) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine
PubChem CID43583965
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine
SMILESc1cc(CNc2cn[nH]c2)c2c(c1)OCO2
InChIInChI=1S/C11H11N3O2/c1-2-8(4-12-9-5-13-14-6-9)11-10(3-1)15-7-16-11/h1-3,5-6,12H,4,7H2,(H,13,14)
InChIKeyBXPYISPOPYUHHF-UHFFFAOYSA-N
XLogP1.75
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 54897096
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
CID 56818291
N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
CID 106194181
N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline
CID 166247612
N-(1,3-benzodioxol-4-ylmethyl)thiadiazol-5-amine
CID 107234328
N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
CID 43583678
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
4-(1,3-benzodioxol-4-ylmethylamino)pyridine-2-carboxamide
CID 61212473

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine (CID 43583965) is N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine is c1cc(CNc2cn[nH]c2)c2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine?
The InChIKey is BXPYISPOPYUHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-8(4-12-9-5-13-14-6-9)11-10(3-1)15-7-16-11/h1-3,5-6,12H,4,7H2,(H,13,14).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine?
N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine has a molecular weight of 217.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine is sourced from PubChem (CID 43583965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).