N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline

C13H15N3 — CID 86819173

IUPACN-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESC=CCN(Cc1ccn[nH]1)c1ccccc1
InChIInChI=1S/C13H15N3/c1-2-10-16(11-12-8-9-14-15-12)13-6-4-3-5-7-13/h2-9H,1,10-11H2,(H,14,15)
InChIKeyDXXTZRSXKZHWFF-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.60
Rot. Bonds5

About N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline

N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline (PubChem CID 86819173) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline.

Molecular Properties

Compound NameN-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline
PubChem CID86819173
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC NameN-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESC=CCN(Cc1ccn[nH]1)c1ccccc1
InChIInChI=1S/C13H15N3/c1-2-10-16(11-12-8-9-14-15-12)13-6-4-3-5-7-13/h2-9H,1,10-11H2,(H,14,15)
InChIKeyDXXTZRSXKZHWFF-UHFFFAOYSA-N
XLogP2.60
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline?
The IUPAC name of N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline (CID 86819173) is N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline.
What is the SMILES notation for N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline?
The canonical SMILES for N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline is C=CCN(Cc1ccn[nH]1)c1ccccc1.
What is the InChIKey of N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline?
The InChIKey is DXXTZRSXKZHWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-2-10-16(11-12-8-9-14-15-12)13-6-4-3-5-7-13/h2-9H,1,10-11H2,(H,14,15).
What are the key properties of N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline?
N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline has a molecular weight of 213.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-N-(1H-pyrazol-5-ylmethyl)aniline is sourced from PubChem (CID 86819173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).