1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid

C19H30N6O3 — CID 154918871

IUPAC1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid
SMILESCCn1ccc(CN2CCCN(C(=O)CCc3ccnn3C)CC2)n1.O=CO
InChIInChI=1S/C18H28N6O.CH2O2/c1-3-24-12-8-16(20-24)15-22-10-4-11-23(14-13-22)18(25)6-5-17-7-9-19-21(17)2;2-1-3/h7-9,12H,3-6,10-11,13-15H2,1-2H3;1H,(H,2,3)
InChIKeyRCXHOOWLAAUUOB-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.00
Rot. Bonds6

About 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid

1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid (PubChem CID 154918871) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid.

Molecular Properties

Compound Name1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid
PubChem CID154918871
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Name1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid
SMILESCCn1ccc(CN2CCCN(C(=O)CCc3ccnn3C)CC2)n1.O=CO
InChIInChI=1S/C18H28N6O.CH2O2/c1-3-24-12-8-16(20-24)15-22-10-4-11-23(14-13-22)18(25)6-5-17-7-9-19-21(17)2;2-1-3/h7-9,12H,3-6,10-11,13-15H2,1-2H3;1H,(H,2,3)
InChIKeyRCXHOOWLAAUUOB-UHFFFAOYSA-N
XLogP1.00
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid?
The IUPAC name of 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid (CID 154918871) is 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid.
What is the SMILES notation for 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid?
The canonical SMILES for 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid is CCn1ccc(CN2CCCN(C(=O)CCc3ccnn3C)CC2)n1.O=CO.
What is the InChIKey of 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid?
The InChIKey is RCXHOOWLAAUUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.CH2O2/c1-3-24-12-8-16(20-24)15-22-10-4-11-23(14-13-22)18(25)6-5-17-7-9-19-21(17)2;2-1-3/h7-9,12H,3-6,10-11,13-15H2,1-2H3;1H,(H,2,3).
What are the key properties of 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid?
1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid has a molecular weight of 390.49 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid is sourced from PubChem (CID 154918871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).