N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide

C17H29N3O2 — CID 111434279

IUPACN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2(O)CCC(C(C)(C)C)CC2)cnn1C
InChIInChI=1S/C17H29N3O2/c1-12-14(10-19-20(12)5)15(21)18-11-17(22)8-6-13(7-9-17)16(2,3)4/h10,13,22H,6-9,11H2,1-5H3,(H,18,21)
InChIKeyVRDGEOXKAZBAFP-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.43
Rot. Bonds3

About N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 111434279) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID111434279
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2(O)CCC(C(C)(C)C)CC2)cnn1C
InChIInChI=1S/C17H29N3O2/c1-12-14(10-19-20(12)5)15(21)18-11-17(22)8-6-13(7-9-17)16(2,3)4/h10,13,22H,6-9,11H2,1-5H3,(H,18,21)
InChIKeyVRDGEOXKAZBAFP-UHFFFAOYSA-N
XLogP2.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.43
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]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide (CID 111434279) is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)NCC2(O)CCC(C(C)(C)C)CC2)cnn1C.
What is the InChIKey of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is VRDGEOXKAZBAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-12-14(10-19-20(12)5)15(21)18-11-17(22)8-6-13(7-9-17)16(2,3)4/h10,13,22H,6-9,11H2,1-5H3,(H,18,21).
What are the key properties of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide?
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 2.43, 3 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]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 111434279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).