N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide

C18H22N4O4 — CID 91786321

IUPACN-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(N)=O)cc2)cn1
InChIInChI=1S/C18H22N4O4/c1-2-22-10-13(9-20-22)18(24)21-15-7-8-25-11-16(15)26-14-5-3-12(4-6-14)17(19)23/h3-6,9-10,15-16H,2,7-8,11H2,1H3,(H2,19,23)(H,21,24)/t15-,16-/m1/s1
InChIKeyHHQPXOZURXAIBU-HZPDHXFCSA-N
MW358.40 g/mol
LogP0.97
Rot. Bonds6

About N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide

N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide (PubChem CID 91786321) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide
PubChem CID91786321
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(N)=O)cc2)cn1
InChIInChI=1S/C18H22N4O4/c1-2-22-10-13(9-20-22)18(24)21-15-7-8-25-11-16(15)26-14-5-3-12(4-6-14)17(19)23/h3-6,9-10,15-16H,2,7-8,11H2,1H3,(H2,19,23)(H,21,24)/t15-,16-/m1/s1
InChIKeyHHQPXOZURXAIBU-HZPDHXFCSA-N
XLogP0.97
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methylpyrimidine-5-carboxamide
CID 91770875
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]pyridazine-4-carboxamide
CID 91788390
4-[(3S,4R)-4-[(2-acetamidoacetyl)amino]oxan-3-yl]oxybenzamide
CID 91780929
N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide
CID 91780513
N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide
CID 91762696
4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide
CID 91797995
4-[(3S,4R)-4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]oxan-3-yl]oxybenzamide
CID 91787674
4-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]oxan-3-yl]oxybenzamide
CID 91771131
4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide
CID 91781430
4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91791344
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 91789429
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]morpholine-4-carboxamide
CID 91785022

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide (CID 91786321) is N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(N)=O)cc2)cn1.
What is the InChIKey of N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide?
The InChIKey is HHQPXOZURXAIBU-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-22-10-13(9-20-22)18(24)21-15-7-8-25-11-16(15)26-14-5-3-12(4-6-14)17(19)23/h3-6,9-10,15-16H,2,7-8,11H2,1H3,(H2,19,23)(H,21,24)/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide?
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 91786321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).