N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide

C13H21N3O3 — CID 79039754

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C13H21N3O3/c1-9-11(10(2)16(3)15-9)12(17)14-8-13(18)4-6-19-7-5-13/h18H,4-8H2,1-3H3,(H,14,17)
InChIKeyMHEAUTYTZYCOEC-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.31
Rot. Bonds3

About N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 79039754) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID79039754
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C13H21N3O3/c1-9-11(10(2)16(3)15-9)12(17)14-8-13(18)4-6-19-7-5-13/h18H,4-8H2,1-3H3,(H,14,17)
InChIKeyMHEAUTYTZYCOEC-UHFFFAOYSA-N
XLogP0.31
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114757924
4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid
CID 115291376
1-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362336
4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]oxan-4-ol
CID 78928754
4-[[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methyl]oxan-4-ol
CID 81131016
1,3,5-trimethyl-N-(oxolan-3-ylmethyl)pyrazole-4-carboxamide
CID 53499972
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 111115374
4-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]oxane-4-carboxamide
CID 56808466
1-(2-chloroethyl)-N-[(3-hydroxythiolan-3-yl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 111597052
5-(2,5-dimethylpyrrol-1-yl)-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 111486355
N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63297031
N-[(4-hydroxyoxan-4-yl)methyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 111486100

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 79039754) is N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCC1(O)CCOCC1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is MHEAUTYTZYCOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-11(10(2)16(3)15-9)12(17)14-8-13(18)4-6-19-7-5-13/h18H,4-8H2,1-3H3,(H,14,17).
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 79039754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).