4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide

C12H19N5O2 — CID 71892814

IUPAC4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCc2ccn[nH]2)CC1
InChIInChI=1S/C12H19N5O2/c1-10(18)16-5-2-6-17(8-7-16)12(19)13-9-11-3-4-14-15-11/h3-4H,2,5-9H2,1H3,(H,13,19)(H,14,15)
InChIKeyVOPLTMUSOLNLDV-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.17
Rot. Bonds2

About 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide

4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 71892814) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID71892814
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCc2ccn[nH]2)CC1
InChIInChI=1S/C12H19N5O2/c1-10(18)16-5-2-6-17(8-7-16)12(19)13-9-11-3-4-14-15-11/h3-4H,2,5-9H2,1H3,(H,13,19)(H,14,15)
InChIKeyVOPLTMUSOLNLDV-UHFFFAOYSA-N
XLogP0.17
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide (CID 71892814) is 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NCc2ccn[nH]2)CC1.
What is the InChIKey of 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VOPLTMUSOLNLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-10(18)16-5-2-6-17(8-7-16)12(19)13-9-11-3-4-14-15-11/h3-4H,2,5-9H2,1H3,(H,13,19)(H,14,15).
What are the key properties of 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide?
4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 265.32 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(1H-pyrazol-5-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71892814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).