4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide

C17H27N5O3 — CID 125140067

IUPAC4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESCCN1CCCN(C(=O)Nc2cc([C@H]3CCCOC3)nn2C)CC1=O
InChIInChI=1S/C17H27N5O3/c1-3-21-7-5-8-22(11-16(21)23)17(24)18-15-10-14(19-20(15)2)13-6-4-9-25-12-13/h10,13H,3-9,11-12H2,1-2H3,(H,18,24)/t13-/m0/s1
InChIKeyJKHGXNHALYVTFC-ZDUSSCGKSA-N
MW349.44 g/mol
LogP1.40
Rot. Bonds3

About 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide

4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 125140067) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID125140067
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESCCN1CCCN(C(=O)Nc2cc([C@H]3CCCOC3)nn2C)CC1=O
InChIInChI=1S/C17H27N5O3/c1-3-21-7-5-8-22(11-16(21)23)17(24)18-15-10-14(19-20(15)2)13-6-4-9-25-12-13/h10,13H,3-9,11-12H2,1-2H3,(H,18,24)/t13-/m0/s1
InChIKeyJKHGXNHALYVTFC-ZDUSSCGKSA-N
XLogP1.40
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide (CID 125140067) is 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide is CCN1CCCN(C(=O)Nc2cc([C@H]3CCCOC3)nn2C)CC1=O.
What is the InChIKey of 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is JKHGXNHALYVTFC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-3-21-7-5-8-22(11-16(21)23)17(24)18-15-10-14(19-20(15)2)13-6-4-9-25-12-13/h10,13H,3-9,11-12H2,1-2H3,(H,18,24)/t13-/m0/s1.
What are the key properties of 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide?
4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[1-methyl-3-[(3R)-oxan-3-yl]pyrazol-5-yl]-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 125140067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).