N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide

C19H31N5O3 — CID 54581988

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n[nH]1
InChIInChI=1S/C19H31N5O3/c1-19(2,3)15-13-16(22-21-15)20-18(26)24-8-4-7-23(9-10-24)17(25)14-5-11-27-12-6-14/h13-14H,4-12H2,1-3H3,(H2,20,21,22,26)
InChIKeyVEKIZUXKGBGSGF-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.20
Rot. Bonds2

About N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide

N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 54581988) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID54581988
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n[nH]1
InChIInChI=1S/C19H31N5O3/c1-19(2,3)15-13-16(22-21-15)20-18(26)24-8-4-7-23(9-10-24)17(25)14-5-11-27-12-6-14/h13-14H,4-12H2,1-3H3,(H2,20,21,22,26)
InChIKeyVEKIZUXKGBGSGF-UHFFFAOYSA-N
XLogP2.20
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (CID 54581988) is N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n[nH]1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VEKIZUXKGBGSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-19(2,3)15-13-16(22-21-15)20-18(26)24-8-4-7-23(9-10-24)17(25)14-5-11-27-12-6-14/h13-14H,4-12H2,1-3H3,(H2,20,21,22,26).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 54581988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).