N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

C18H31N3O — CID 56800344

IUPACN-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1C(C)C(=O)NCC1CCCCCCC1
InChIInChI=1S/C18H31N3O/c1-13(17-14(2)20-21(4)15(17)3)18(22)19-12-16-10-8-6-5-7-9-11-16/h13,16H,5-12H2,1-4H3,(H,19,22)
InChIKeyCGFSPQDPNPNINB-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.62
Rot. Bonds4

About N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 56800344) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID56800344
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC NameN-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1C(C)C(=O)NCC1CCCCCCC1
InChIInChI=1S/C18H31N3O/c1-13(17-14(2)20-21(4)15(17)3)18(22)19-12-16-10-8-6-5-7-9-11-16/h13,16H,5-12H2,1-4H3,(H,19,22)
InChIKeyCGFSPQDPNPNINB-UHFFFAOYSA-N
XLogP3.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 56800344) is N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1C(C)C(=O)NCC1CCCCCCC1.
What is the InChIKey of N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is CGFSPQDPNPNINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-13(17-14(2)20-21(4)15(17)3)18(22)19-12-16-10-8-6-5-7-9-11-16/h13,16H,5-12H2,1-4H3,(H,19,22).
What are the key properties of N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 305.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 56800344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).