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

C12H13N3O2 — CID 54897096

IUPAC1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
SMILESc1cc(CNCc2cn[nH]c2)c2c(c1)OCO2
InChIInChI=1S/C12H13N3O2/c1-2-10(12-11(3-1)16-8-17-12)7-13-4-9-5-14-15-6-9/h1-3,5-6,13H,4,7-8H2,(H,14,15)
InChIKeyUTFAUFZPAKPPFN-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.43
Rot. Bonds4

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

1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine (PubChem CID 54897096) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
PubChem CID54897096
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
SMILESc1cc(CNCc2cn[nH]c2)c2c(c1)OCO2
InChIInChI=1S/C12H13N3O2/c1-2-10(12-11(3-1)16-8-17-12)7-13-4-9-5-14-15-6-9/h1-3,5-6,13H,4,7-8H2,(H,14,15)
InChIKeyUTFAUFZPAKPPFN-UHFFFAOYSA-N
XLogP1.43
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine
CID 43583965
1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
CID 56818291
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
CID 60980403
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrol-3-yl)methanamine
CID 66416151
1-(2,3-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 61000262
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-methoxy-4-pyridinyl)methanamine
CID 60776828
2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol
CID 64830371
1-(2-cyclopropylphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 79979585
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 54957908
1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine
CID 104878834
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
1-(1,3-benzodioxol-4-yl)-N-(furan-2-ylmethyl)methanamine
CID 43583250

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine (CID 54897096) is 1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine is c1cc(CNCc2cn[nH]c2)c2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
The InChIKey is UTFAUFZPAKPPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-10(12-11(3-1)16-8-17-12)7-13-4-9-5-14-15-6-9/h1-3,5-6,13H,4,7-8H2,(H,14,15).
What are the key properties of 1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine has a molecular weight of 231.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine is sourced from PubChem (CID 54897096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).