3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline

C13H17N3 — CID 43662434

IUPAC3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESCC(C)c1cccc(NCc2ccn[nH]2)c1
InChIInChI=1S/C13H17N3/c1-10(2)11-4-3-5-12(8-11)14-9-13-6-7-15-16-13/h3-8,10,14H,9H2,1-2H3,(H,15,16)
InChIKeyLIOOXTZMYZZGOG-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.15
Rot. Bonds4

About 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline

3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline (PubChem CID 43662434) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline
PubChem CID43662434
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESCC(C)c1cccc(NCc2ccn[nH]2)c1
InChIInChI=1S/C13H17N3/c1-10(2)11-4-3-5-12(8-11)14-9-13-6-7-15-16-13/h3-8,10,14H,9H2,1-2H3,(H,15,16)
InChIKeyLIOOXTZMYZZGOG-UHFFFAOYSA-N
XLogP3.15
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline?
The IUPAC name of 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline (CID 43662434) is 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline?
The canonical SMILES for 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline is CC(C)c1cccc(NCc2ccn[nH]2)c1.
What is the InChIKey of 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline?
The InChIKey is LIOOXTZMYZZGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10(2)11-4-3-5-12(8-11)14-9-13-6-7-15-16-13/h3-8,10,14H,9H2,1-2H3,(H,15,16).
What are the key properties of 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline?
3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline has a molecular weight of 215.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline is sourced from PubChem (CID 43662434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).