4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine

C13H15N3 — CID 170487633

IUPAC4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H15N3/c14-9-2-1-3-11-4-6-12(7-5-11)13-8-10-15-16-13/h1,3-8,10H,2,9,14H2,(H,15,16)
InChIKeyQEGKGOJLFXLCIF-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.44
Rot. Bonds4

About 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine

4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine (PubChem CID 170487633) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine
PubChem CID170487633
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H15N3/c14-9-2-1-3-11-4-6-12(7-5-11)13-8-10-15-16-13/h1,3-8,10H,2,9,14H2,(H,15,16)
InChIKeyQEGKGOJLFXLCIF-UHFFFAOYSA-N
XLogP2.44
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-[(E)-2-[4-(1H-pyrazol-5-yl)phenyl]ethenyl]phenyl]-1H-pyrazole
CID 70413640
S-[4-[4-(1H-pyrazol-5-yl)phenyl]but-3-enyl] ethanethioate
CID 170480842
4-(4-fluorophenyl)but-3-en-1-amine
CID 56986139
N-[3-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enyl]acetamide
CID 169466178
4-(4-aminobut-1-enyl)benzaldehyde
CID 170486569
5-(4-chlorophenyl)-1H-pyrazole
CID 714291
(E)-4-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 39238179
6-(4-aminobut-1-enyl)-1H-indazol-3-amine
CID 170487144
4-(6-chloro-3-pyridinyl)but-3-en-1-amine
CID 170486456
(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
CID 170487446
6-(4-aminobut-1-enyl)-2H-phthalazin-1-one
CID 170487643
7-amino-N-[4-(1H-pyrazol-5-yl)phenyl]heptanamide
CID 43713256

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine?
The IUPAC name of 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine (CID 170487633) is 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine?
The canonical SMILES for 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine is NCCC=Cc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine?
The InChIKey is QEGKGOJLFXLCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c14-9-2-1-3-11-4-6-12(7-5-11)13-8-10-15-16-13/h1,3-8,10H,2,9,14H2,(H,15,16).
What are the key properties of 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine?
4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine has a molecular weight of 213.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-pyrazol-5-yl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 170487633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).