3-(1H-pyrazol-5-ylmethyl)aniline

C10H11N3 — CID 96630636

IUPAC3-(1H-pyrazol-5-ylmethyl)aniline
SMILESNc1cccc(Cc2ccn[nH]2)c1
InChIInChI=1S/C10H11N3/c11-9-3-1-2-8(6-9)7-10-4-5-12-13-10/h1-6H,7,11H2,(H,12,13)
InChIKeyBRKMNSBZZAMIAF-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.58
Rot. Bonds2

About 3-(1H-pyrazol-5-ylmethyl)aniline

3-(1H-pyrazol-5-ylmethyl)aniline (PubChem CID 96630636) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 3-(1H-pyrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-(1H-pyrazol-5-ylmethyl)aniline
PubChem CID96630636
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name3-(1H-pyrazol-5-ylmethyl)aniline
SMILESNc1cccc(Cc2ccn[nH]2)c1
InChIInChI=1S/C10H11N3/c11-9-3-1-2-8(6-9)7-10-4-5-12-13-10/h1-6H,7,11H2,(H,12,13)
InChIKeyBRKMNSBZZAMIAF-UHFFFAOYSA-N
XLogP1.58
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 62500320
4-(1H-pyrazol-5-ylmethyl)pyridine
CID 57052578
3-(chloromethyl)aniline
CID 18329590
4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride
CID 18353599
3-[(6-methylpyrimidin-4-yl)methyl]aniline
CID 82469362
3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 80503815
3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 84708074
bis[4-(1H-pyrazol-5-ylmethyl)phenyl]methanone
CID 118549359
2-[(3-aminophenyl)methyl]-1H-imidazo[4,5-b]pyridin-5-amine
CID 79820939
3-(aminomethyl)aniline;dihydrochloride
CID 23346995
5-(1H-pyrazol-5-ylmethylsulfanylmethyl)-1H-pyrazole
CID 18736779
3-(triazol-2-ylmethyl)aniline
CID 22077803

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-5-ylmethyl)aniline?
The IUPAC name of 3-(1H-pyrazol-5-ylmethyl)aniline (CID 96630636) is 3-(1H-pyrazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-(1H-pyrazol-5-ylmethyl)aniline?
The canonical SMILES for 3-(1H-pyrazol-5-ylmethyl)aniline is Nc1cccc(Cc2ccn[nH]2)c1.
What is the InChIKey of 3-(1H-pyrazol-5-ylmethyl)aniline?
The InChIKey is BRKMNSBZZAMIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c11-9-3-1-2-8(6-9)7-10-4-5-12-13-10/h1-6H,7,11H2,(H,12,13).
What are the key properties of 3-(1H-pyrazol-5-ylmethyl)aniline?
3-(1H-pyrazol-5-ylmethyl)aniline has a molecular weight of 173.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-5-ylmethyl)aniline is sourced from PubChem (CID 96630636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).