N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide

C17H31N5O — CID 71880859

IUPACN-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide
SMILESCCCN1CCCN(C(=O)Nc2cc(C)nn2C(C)(C)C)CC1
InChIInChI=1S/C17H31N5O/c1-6-8-20-9-7-10-21(12-11-20)16(23)18-15-13-14(2)19-22(15)17(3,4)5/h13H,6-12H2,1-5H3,(H,18,23)
InChIKeyRPVWGWPXAFMZSA-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.90
Rot. Bonds3

About N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide

N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide (PubChem CID 71880859) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide
PubChem CID71880859
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide
SMILESCCCN1CCCN(C(=O)Nc2cc(C)nn2C(C)(C)C)CC1
InChIInChI=1S/C17H31N5O/c1-6-8-20-9-7-10-21(12-11-20)16(23)18-15-13-14(2)19-22(15)17(3,4)5/h13H,6-12H2,1-5H3,(H,18,23)
InChIKeyRPVWGWPXAFMZSA-UHFFFAOYSA-N
XLogP2.90
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide (CID 71880859) is N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide is CCCN1CCCN(C(=O)Nc2cc(C)nn2C(C)(C)C)CC1.
What is the InChIKey of N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is RPVWGWPXAFMZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-6-8-20-9-7-10-21(12-11-20)16(23)18-15-13-14(2)19-22(15)17(3,4)5/h13H,6-12H2,1-5H3,(H,18,23).
What are the key properties of N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide?
N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-methylpyrazol-3-yl)-4-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71880859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).