2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C13H22N6O2 — CID 63101967

IUPAC2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2[nH]ncc2N)CC1
InChIInChI=1S/C13H22N6O2/c1-17(2)11(20)9-18-4-3-5-19(7-6-18)13(21)12-10(14)8-15-16-12/h8H,3-7,9,14H2,1-2H3,(H,15,16)
InChIKeyBEIRYCOLEVEXLW-UHFFFAOYSA-N
MW294.36 g/mol
LogP-0.77
Rot. Bonds3

About 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 63101967) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID63101967
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2[nH]ncc2N)CC1
InChIInChI=1S/C13H22N6O2/c1-17(2)11(20)9-18-4-3-5-19(7-6-18)13(21)12-10(14)8-15-16-12/h8H,3-7,9,14H2,1-2H3,(H,15,16)
InChIKeyBEIRYCOLEVEXLW-UHFFFAOYSA-N
XLogP-0.77
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 63101967) is 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(C(=O)c2[nH]ncc2N)CC1.
What is the InChIKey of 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is BEIRYCOLEVEXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-17(2)11(20)9-18-4-3-5-19(7-6-18)13(21)12-10(14)8-15-16-12/h8H,3-7,9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 294.36 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 63101967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).