2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide

C22H24N6O2 — CID 123501920

IUPAC2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide
SMILESC=CC(N)C(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)C(C)N)cc3)n[nH]2)cc1
InChIInChI=1S/C22H24N6O2/c1-3-18(24)22(30)26-17-10-6-15(7-11-17)20-12-19(27-28-20)14-4-8-16(9-5-14)25-21(29)13(2)23/h3-13,18H,1,23-24H2,2H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyCXHSNYIIGNLAJQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.48
Rot. Bonds7

About 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide

2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide (PubChem CID 123501920) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide.

Molecular Properties

Compound Name2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide
PubChem CID123501920
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide
SMILESC=CC(N)C(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)C(C)N)cc3)n[nH]2)cc1
InChIInChI=1S/C22H24N6O2/c1-3-18(24)22(30)26-17-10-6-15(7-11-17)20-12-19(27-28-20)14-4-8-16(9-5-14)25-21(29)13(2)23/h3-13,18H,1,23-24H2,2H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyCXHSNYIIGNLAJQ-UHFFFAOYSA-N
XLogP2.48
TPSA138.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide?
The IUPAC name of 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide (CID 123501920) is 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide.
What is the SMILES notation for 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide?
The canonical SMILES for 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide is C=CC(N)C(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)C(C)N)cc3)n[nH]2)cc1.
What is the InChIKey of 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide?
The InChIKey is CXHSNYIIGNLAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-18(24)22(30)26-17-10-6-15(7-11-17)20-12-19(27-28-20)14-4-8-16(9-5-14)25-21(29)13(2)23/h3-13,18H,1,23-24H2,2H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide?
2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide has a molecular weight of 404.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[3-[4-(2-aminopropanoylamino)phenyl]-1H-pyrazol-5-yl]phenyl]but-3-enamide is sourced from PubChem (CID 123501920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).