2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole

C55H91N11O3 — CID 158423442

About 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole

2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole (PubChem CID 158423442) has the molecular formula C55H91N11O3 and a molecular weight of 954.41 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
• PubChem CID: 158423442
• Molecular Formula: C55H91N11O3
• Molecular Weight: 954.41 g/mol
• Exact Mass: 953.73
• IUPAC Name: 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
• SMILES: CC(C)C(=O)N1CCCc2[nH]nc(C(C)C)c2C1.CC(C)CC(=O)N1CCCc2[nH]nc(C(C)C)c2C1.CC(C)c1n[nH]c2c1CCCCC2.CC(C)c1n[nH]c2c1CN(C(=O)C(C)(C)C)CCC2
• InChI: InChI=1S/2C15H25N3O.C14H23N3O.C11H18N2/c1-10(2)13-11-9-18(14(19)15(3,4)5)8-6-7-12(11)16-17-13;1-10(2)8-14(19)18-7-5-6-13-12(9-18)15(11(3)4)17-16-13;1-9(2)13-11-8-17(14(18)10(3)4)7-5-6-12(11)15-16-13;1-8(2)11-9-6-4-3-5-7-10(9)12-13-11/h10H,6-9H2,1-5H3,(H,16,17);10-11H,5-9H2,1-4H3,(H,16,17);9-10H,5-8H2,1-4H3,(H,15,16);8H,3-7H2,1-2H3,(H,12,13)
• InChIKey: HATLTDQVOSSDCI-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 175.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.41
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?

The IUPAC name of 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole (CID 158423442) is 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole.

What is the SMILES notation for 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?

The canonical SMILES for 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole is CC(C)C(=O)N1CCCc2[nH]nc(C(C)C)c2C1.CC(C)CC(=O)N1CCCc2[nH]nc(C(C)C)c2C1.CC(C)c1n[nH]c2c1CCCCC2.CC(C)c1n[nH]c2c1CN(C(=O)C(C)(C)C)CCC2.

What is the InChIKey of 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?

The InChIKey is HATLTDQVOSSDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H25N3O.C14H23N3O.C11H18N2/c1-10(2)13-11-9-18(14(19)15(3,4)5)8-6-7-12(11)16-17-13;1-10(2)8-14(19)18-7-5-6-13-12(9-18)15(11(3)4)17-16-13;1-9(2)13-11-8-17(14(18)10(3)4)7-5-6-12(11)15-16-13;1-8(2)11-9-6-4-3-5-7-10(9)12-13-11/h10H,6-9H2,1-5H3,(H,16,17);10-11H,5-9H2,1-4H3,(H,16,17);9-10H,5-8H2,1-4H3,(H,15,16);8H,3-7H2,1-2H3,(H,12,13).

What are the key properties of 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole?

2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole has a molecular weight of 954.41 g/mol, XLogP of 10.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)butan-1-one;2-methyl-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;3-propan-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole is sourced from PubChem (CID 158423442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).