N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine

C13H13N3O — CID 43539873

IUPACN-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine
SMILESC#CCOc1ccccc1CNc1cn[nH]c1
InChIInChI=1S/C13H13N3O/c1-2-7-17-13-6-4-3-5-11(13)8-14-12-9-15-16-10-12/h1,3-6,9-10,14H,7-8H2,(H,15,16)
InChIKeyGOMYFBFPKNKIAC-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.03
Rot. Bonds5

About N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine

N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine (PubChem CID 43539873) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine
PubChem CID43539873
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC NameN-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine
SMILESC#CCOc1ccccc1CNc1cn[nH]c1
InChIInChI=1S/C13H13N3O/c1-2-7-17-13-6-4-3-5-11(13)8-14-12-9-15-16-10-12/h1,3-6,9-10,14H,7-8H2,(H,15,16)
InChIKeyGOMYFBFPKNKIAC-UHFFFAOYSA-N
XLogP2.03
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 103601552
3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid
CID 43217225
2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 28615865
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
2-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 28725565
5-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103933897
4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28992975
2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 107632860
N-[2-[(1H-pyrazol-4-ylamino)methyl]phenyl]acetamide
CID 66386649
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934218

Frequently Asked Questions

What is the IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine?
The IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine (CID 43539873) is N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine.
What is the SMILES notation for N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine?
The canonical SMILES for N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine is C#CCOc1ccccc1CNc1cn[nH]c1.
What is the InChIKey of N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine?
The InChIKey is GOMYFBFPKNKIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-7-17-13-6-4-3-5-11(13)8-14-12-9-15-16-10-12/h1,3-6,9-10,14H,7-8H2,(H,15,16).
What are the key properties of N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine?
N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine has a molecular weight of 227.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine is sourced from PubChem (CID 43539873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).