N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide

C13H20N4O2 — CID 91908906

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide
SMILESCc1n[nH]c(C)c1CNC(=O)C1CCCCC(=O)N1
InChIInChI=1S/C13H20N4O2/c1-8-10(9(2)17-16-8)7-14-13(19)11-5-3-4-6-12(18)15-11/h11H,3-7H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)
InChIKeyLIJBSWCYEAHAKM-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.70
Rot. Bonds3

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide (PubChem CID 91908906) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide
PubChem CID91908906
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide
SMILESCc1n[nH]c(C)c1CNC(=O)C1CCCCC(=O)N1
InChIInChI=1S/C13H20N4O2/c1-8-10(9(2)17-16-8)7-14-13(19)11-5-3-4-6-12(18)15-11/h11H,3-7H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)
InChIKeyLIJBSWCYEAHAKM-UHFFFAOYSA-N
XLogP0.70
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide (CID 91908906) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide is Cc1n[nH]c(C)c1CNC(=O)C1CCCCC(=O)N1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide?
The InChIKey is LIJBSWCYEAHAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8-10(9(2)17-16-8)7-14-13(19)11-5-3-4-6-12(18)15-11/h11H,3-7H2,1-2H3,(H,14,19)(H,15,18)(H,16,17).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide has a molecular weight of 264.33 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 91908906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).