N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide

C12H20N4O — CID 115590808

IUPACN-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide
SMILESCn1cc(CNC(=O)N2CCCCCC2)cn1
InChIInChI=1S/C12H20N4O/c1-15-10-11(9-14-15)8-13-12(17)16-6-4-2-3-5-7-16/h9-10H,2-8H2,1H3,(H,13,17)
InChIKeyXXQGEJICJZKDKV-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.51
Rot. Bonds2

About N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide

N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide (PubChem CID 115590808) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide
PubChem CID115590808
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide
SMILESCn1cc(CNC(=O)N2CCCCCC2)cn1
InChIInChI=1S/C12H20N4O/c1-15-10-11(9-14-15)8-13-12(17)16-6-4-2-3-5-7-16/h9-10H,2-8H2,1H3,(H,13,17)
InChIKeyXXQGEJICJZKDKV-UHFFFAOYSA-N
XLogP1.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(1-methylpyrazol-4-yl)methylcarbamoyl]azetidin-3-yl]acetic acid
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1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
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N-(pyridin-4-ylmethyl)azepane-1-carboxamide
CID 110706356
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CID 130689649
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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide (CID 115590808) is N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide is Cn1cc(CNC(=O)N2CCCCCC2)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide?
The InChIKey is XXQGEJICJZKDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-15-10-11(9-14-15)8-13-12(17)16-6-4-2-3-5-7-16/h9-10H,2-8H2,1H3,(H,13,17).
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide?
N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide has a molecular weight of 236.32 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 115590808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).