2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide

C13H22N4O — CID 75505392

IUPAC2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide
SMILESCn1cc(CNC2CCCCCC2C(N)=O)cn1
InChIInChI=1S/C13H22N4O/c1-17-9-10(8-16-17)7-15-12-6-4-2-3-5-11(12)13(14)18/h8-9,11-12,15H,2-7H2,1H3,(H2,14,18)
InChIKeyIKTPKQJLOODFED-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.94
Rot. Bonds4

About 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide

2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide (PubChem CID 75505392) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide
PubChem CID75505392
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide
SMILESCn1cc(CNC2CCCCCC2C(N)=O)cn1
InChIInChI=1S/C13H22N4O/c1-17-9-10(8-16-17)7-15-12-6-4-2-3-5-11(12)13(14)18/h8-9,11-12,15H,2-7H2,1H3,(H2,14,18)
InChIKeyIKTPKQJLOODFED-UHFFFAOYSA-N
XLogP0.94
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide (CID 75505392) is 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide is Cn1cc(CNC2CCCCCC2C(N)=O)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide?
The InChIKey is IKTPKQJLOODFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-17-9-10(8-16-17)7-15-12-6-4-2-3-5-11(12)13(14)18/h8-9,11-12,15H,2-7H2,1H3,(H2,14,18).
What are the key properties of 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide?
2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide has a molecular weight of 250.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methylamino]cycloheptane-1-carboxamide is sourced from PubChem (CID 75505392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).