1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide

C18H29N3O3 — CID 91797549

IUPAC1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)N[C@H]2CCOC[C@H]2C2CCOCC2)c1C
InChIInChI=1S/C18H29N3O3/c1-4-21-13(3)17(12(2)20-21)18(22)19-16-7-10-24-11-15(16)14-5-8-23-9-6-14/h14-16H,4-11H2,1-3H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyODIPDDHKWQBCTK-HOTGVXAUSA-N
MW335.45 g/mol
LogP2.08
Rot. Bonds4

About 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide

1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide (PubChem CID 91797549) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide
PubChem CID91797549
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)N[C@H]2CCOC[C@H]2C2CCOCC2)c1C
InChIInChI=1S/C18H29N3O3/c1-4-21-13(3)17(12(2)20-21)18(22)19-16-7-10-24-11-15(16)14-5-8-23-9-6-14/h14-16H,4-11H2,1-3H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyODIPDDHKWQBCTK-HOTGVXAUSA-N
XLogP2.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide (CID 91797549) is 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide is CCn1nc(C)c(C(=O)N[C@H]2CCOC[C@H]2C2CCOCC2)c1C.
What is the InChIKey of 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide?
The InChIKey is ODIPDDHKWQBCTK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-21-13(3)17(12(2)20-21)18(22)19-16-7-10-24-11-15(16)14-5-8-23-9-6-14/h14-16H,4-11H2,1-3H3,(H,19,22)/t15-,16-/m0/s1.
What are the key properties of 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide?
1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-dimethyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 91797549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).