N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide

C18H31N3O2 — CID 111115372

IUPACN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide
SMILESCc1cnn(CCC(=O)NCC2(O)CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C18H31N3O2/c1-14-11-20-21(12-14)10-7-16(22)19-13-18(23)8-5-15(6-9-18)17(2,3)4/h11-12,15,23H,5-10,13H2,1-4H3,(H,19,22)
InChIKeyKYHQXLIUTUNAQI-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.67
Rot. Bonds5

About N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide (PubChem CID 111115372) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide
PubChem CID111115372
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide
SMILESCc1cnn(CCC(=O)NCC2(O)CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C18H31N3O2/c1-14-11-20-21(12-14)10-7-16(22)19-13-18(23)8-5-15(6-9-18)17(2,3)4/h11-12,15,23H,5-10,13H2,1-4H3,(H,19,22)
InChIKeyKYHQXLIUTUNAQI-UHFFFAOYSA-N
XLogP2.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide (CID 111115372) is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide is Cc1cnn(CCC(=O)NCC2(O)CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide?
The InChIKey is KYHQXLIUTUNAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14-11-20-21(12-14)10-7-16(22)19-13-18(23)8-5-15(6-9-18)17(2,3)4/h11-12,15,23H,5-10,13H2,1-4H3,(H,19,22).
What are the key properties of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide?
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide has a molecular weight of 321.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-(4-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 111115372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).