but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine

C19H25N3O5 — CID 3070798

IUPACbut-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine
SMILESCc1c(OCCCN(C)C)n[nH]c1-c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H21N3O.C4H4O4/c1-12-14(13-8-5-4-6-9-13)16-17-15(12)19-11-7-10-18(2)3;5-3(6)1-2-4(7)8/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyODZDMNWPNKBIAW-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.43
Rot. Bonds8

About but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine

but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine (PubChem CID 3070798) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine
PubChem CID3070798
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Namebut-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine
SMILESCc1c(OCCCN(C)C)n[nH]c1-c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H21N3O.C4H4O4/c1-12-14(13-8-5-4-6-9-13)16-17-15(12)19-11-7-10-18(2)3;5-3(6)1-2-4(7)8/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyODZDMNWPNKBIAW-UHFFFAOYSA-N
XLogP2.43
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine?
The IUPAC name of but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine (CID 3070798) is but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine.
What is the SMILES notation for but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine?
The canonical SMILES for but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine is Cc1c(OCCCN(C)C)n[nH]c1-c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine?
The InChIKey is ODZDMNWPNKBIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O.C4H4O4/c1-12-14(13-8-5-4-6-9-13)16-17-15(12)19-11-7-10-18(2)3;5-3(6)1-2-4(7)8/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,17);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine?
but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine has a molecular weight of 375.43 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N,N-dimethyl-3-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine is sourced from PubChem (CID 3070798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).