(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid

C17H22ClN5O3 — CID 154918701

IUPAC(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCn1nccc1CN1CCCN(C(=O)c2ccncc2Cl)CC1.O=CO
InChIInChI=1S/C16H20ClN5O.CH2O2/c1-20-13(3-6-19-20)12-21-7-2-8-22(10-9-21)16(23)14-4-5-18-11-15(14)17;2-1-3/h3-6,11H,2,7-10,12H2,1H3;1H,(H,2,3)
InChIKeyILZSXCWPKAGFSP-UHFFFAOYSA-N
MW379.85 g/mol
LogP1.52
Rot. Bonds3

About (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid

(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 154918701) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
PubChem CID154918701
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCn1nccc1CN1CCCN(C(=O)c2ccncc2Cl)CC1.O=CO
InChIInChI=1S/C16H20ClN5O.CH2O2/c1-20-13(3-6-19-20)12-21-7-2-8-22(10-9-21)16(23)14-4-5-18-11-15(14)17;2-1-3/h3-6,11H,2,7-10,12H2,1H3;1H,(H,2,3)
InChIKeyILZSXCWPKAGFSP-UHFFFAOYSA-N
XLogP1.52
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid
CID 154918620
(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 66462597
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
CID 66482573
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
(3-chloro-4-pyridinyl)-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
CID 138809791
(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
CID 138382562
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 66462416
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 91648718
1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;formic acid
CID 154918871
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?
The IUPAC name of (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid (CID 154918701) is (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid.
What is the SMILES notation for (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?
The canonical SMILES for (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid is Cn1nccc1CN1CCCN(C(=O)c2ccncc2Cl)CC1.O=CO.
What is the InChIKey of (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?
The InChIKey is ILZSXCWPKAGFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O.CH2O2/c1-20-13(3-6-19-20)12-21-7-2-8-22(10-9-21)16(23)14-4-5-18-11-15(14)17;2-1-3/h3-6,11H,2,7-10,12H2,1H3;1H,(H,2,3).
What are the key properties of (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?
(3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 379.85 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)-[4-[(2-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 154918701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).