4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid

C16H21ClN6O4 — CID 154923994

IUPAC4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid
SMILESCc1c(Cl)c(C(=O)N2CCCN(c3cc(=O)[nH]cn3)CC2)nn1C.O=CO
InChIInChI=1S/C15H19ClN6O2.CH2O2/c1-10-13(16)14(19-20(10)2)15(24)22-5-3-4-21(6-7-22)11-8-12(23)18-9-17-11;2-1-3/h8-9H,3-7H2,1-2H3,(H,17,18,23);1H,(H,2,3)
InChIKeyQEBCMGMDBFSINU-UHFFFAOYSA-N
MW396.84 g/mol
LogP0.52
Rot. Bonds2

About 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid

4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid (PubChem CID 154923994) has the molecular formula C16H21ClN6O4 and a molecular weight of 396.84 g/mol. Its IUPAC name is 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid.

Molecular Properties

Compound Name4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid
PubChem CID154923994
Molecular FormulaC16H21ClN6O4
Molecular Weight396.84 g/mol
Exact Mass396.13
IUPAC Name4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid
SMILESCc1c(Cl)c(C(=O)N2CCCN(c3cc(=O)[nH]cn3)CC2)nn1C.O=CO
InChIInChI=1S/C15H19ClN6O2.CH2O2/c1-10-13(16)14(19-20(10)2)15(24)22-5-3-4-21(6-7-22)11-8-12(23)18-9-17-11;2-1-3/h8-9H,3-7H2,1-2H3,(H,17,18,23);1H,(H,2,3)
InChIKeyQEBCMGMDBFSINU-UHFFFAOYSA-N
XLogP0.52
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-1,5-dimethylpyrazol-3-yl)-piperazin-1-ylmethanone
CID 82511609
(4-chloro-1,5-dimethylpyrazol-3-yl)-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 72938609
(1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154919125
4-(pyrrolidine-1-carbonyl)-1H-pyrimidin-6-one
CID 137147273
4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 137009347
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147424
1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid;hydrochloride
CID 139026681
4-[3-(ethylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136989738
4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135879444
1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 55002987
4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958851
2-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 122108371

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid?
The IUPAC name of 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid (CID 154923994) is 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid.
What is the SMILES notation for 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid?
The canonical SMILES for 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid is Cc1c(Cl)c(C(=O)N2CCCN(c3cc(=O)[nH]cn3)CC2)nn1C.O=CO.
What is the InChIKey of 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid?
The InChIKey is QEBCMGMDBFSINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O2.CH2O2/c1-10-13(16)14(19-20(10)2)15(24)22-5-3-4-21(6-7-22)11-8-12(23)18-9-17-11;2-1-3/h8-9H,3-7H2,1-2H3,(H,17,18,23);1H,(H,2,3).
What are the key properties of 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid?
4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid has a molecular weight of 396.84 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1H-pyrimidin-6-one;formic acid is sourced from PubChem (CID 154923994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).