4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one

C21H28N4O3 — CID 56916033

About 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56916033) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one
• PubChem CID: 56916033
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one
• SMILES: Cc1ccc(-c2cc(C(=O)N3CCC(=O)N(CC4CC4)C(C(C)C)C3)n[nH]2)o1
• InChI: InChI=1S/C21H28N4O3/c1-13(2)18-12-24(9-8-20(26)25(18)11-15-5-6-15)21(27)17-10-16(22-23-17)19-7-4-14(3)28-19/h4,7,10,13,15,18H,5-6,8-9,11-12H2,1-3H3,(H,22,23)
• InChIKey: GIWUMYSSPZLTKM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one?

The IUPAC name of 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56916033) is 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one.

What is the SMILES notation for 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one?

The canonical SMILES for 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1ccc(-c2cc(C(=O)N3CCC(=O)N(CC4CC4)C(C(C)C)C3)n[nH]2)o1.

What is the InChIKey of 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one?

The InChIKey is GIWUMYSSPZLTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13(2)18-12-24(9-8-20(26)25(18)11-15-5-6-15)21(27)17-10-16(22-23-17)19-7-4-14(3)28-19/h4,7,10,13,15,18H,5-6,8-9,11-12H2,1-3H3,(H,22,23).

What are the key properties of 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one?

4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 384.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56916033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).