1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

C16H26N4O2 — CID 56814051

IUPAC1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cnn(C(C)(C)C)c2C)CC1
InChIInChI=1S/C16H26N4O2/c1-12-14(11-17-20(12)16(3,4)5)15(22)19-8-6-7-18(9-10-19)13(2)21/h11H,6-10H2,1-5H3
InChIKeyIRXFMHJOLFCTNV-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.64
Rot. Bonds1

About 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 56814051) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID56814051
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cnn(C(C)(C)C)c2C)CC1
InChIInChI=1S/C16H26N4O2/c1-12-14(11-17-20(12)16(3,4)5)15(22)19-8-6-7-18(9-10-19)13(2)21/h11H,6-10H2,1-5H3
InChIKeyIRXFMHJOLFCTNV-UHFFFAOYSA-N
XLogP1.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 56814051) is 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2cnn(C(C)(C)C)c2C)CC1.
What is the InChIKey of 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is IRXFMHJOLFCTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-14(11-17-20(12)16(3,4)5)15(22)19-8-6-7-18(9-10-19)13(2)21/h11H,6-10H2,1-5H3.
What are the key properties of 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 306.41 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56814051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).