3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C15H14N6O2 — CID 69138375

IUPAC3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESNc1ccc(Cn2cc(C(O)=CC(=O)c3ncn[nH]3)cn2)cc1
InChIInChI=1S/C15H14N6O2/c16-12-3-1-10(2-4-12)7-21-8-11(6-19-21)13(22)5-14(23)15-17-9-18-20-15/h1-6,8-9,22H,7,16H2,(H,17,18,20)
InChIKeyFBKCVTMDKAYGJR-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.41
Rot. Bonds5

About 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138375) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138375
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESNc1ccc(Cn2cc(C(O)=CC(=O)c3ncn[nH]3)cn2)cc1
InChIInChI=1S/C15H14N6O2/c16-12-3-1-10(2-4-12)7-21-8-11(6-19-21)13(22)5-14(23)15-17-9-18-20-15/h1-6,8-9,22H,7,16H2,(H,17,18,20)
InChIKeyFBKCVTMDKAYGJR-UHFFFAOYSA-N
XLogP1.41
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138375) is 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is Nc1ccc(Cn2cc(C(O)=CC(=O)c3ncn[nH]3)cn2)cc1.
What is the InChIKey of 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is FBKCVTMDKAYGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2/c16-12-3-1-10(2-4-12)7-21-8-11(6-19-21)13(22)5-14(23)15-17-9-18-20-15/h1-6,8-9,22H,7,16H2,(H,17,18,20).
What are the key properties of 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 310.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).