(4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone

C11H18N4O — CID 63998879

IUPAC(4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C11H18N4O/c1-9-10(8-12-13-9)11(16)15-5-3-4-14(2)6-7-15/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyLFLFLEQXIROQHH-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.50
Rot. Bonds1

About (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone

(4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 63998879) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID63998879
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C11H18N4O/c1-9-10(8-12-13-9)11(16)15-5-3-4-14(2)6-7-15/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyLFLFLEQXIROQHH-UHFFFAOYSA-N
XLogP0.50
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-indazol-7-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78847170
1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazin-2-one
CID 64694556
(5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 63997457
(5-methyl-1H-pyrazol-4-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 62065172
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 112732680
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone
CID 78975186
(4-methylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 60712084
N-[1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]acetamide
CID 112687931
(5-methyl-1H-pyrazol-4-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999596
(4-methylpiperazin-1-yl)-(5-piperidin-4-yl-1H-pyrazol-4-yl)methanone
CID 46278483
N'-hydroxy-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidine-4-carboximidamide
CID 77042423
(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 78828139

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone (CID 63998879) is (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CCCN(C)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is LFLFLEQXIROQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-9-10(8-12-13-9)11(16)15-5-3-4-14(2)6-7-15/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 222.29 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 63998879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).