3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid

C25H27ClN4O4S — CID 170963512

About 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid

3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 170963512) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid
• PubChem CID: 170963512
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid
• SMILES: CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3cc(C(=O)O)[nH]n3)cc2S1(=O)=O
• InChI: InChI=1S/C25H27ClN4O4S/c1-29-23(16-8-4-2-5-9-16)15-30(17-10-6-3-7-11-17)22-13-19(26)18(12-24(22)35(29,33)34)20-14-21(25(31)32)28-27-20/h3,6-7,10-14,16,23H,2,4-5,8-9,15H2,1H3,(H,27,28)(H,31,32)/t23-/m0/s1
• InChIKey: ABNONELZEOOPIL-QHCPKHFHSA-N
• XLogP: 5.15
• TPSA: 106.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid (CID 170963512) is 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(Cl)c(-c3cc(C(=O)O)[nH]n3)cc2S1(=O)=O.

What is the InChIKey of 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid?

The InChIKey is ABNONELZEOOPIL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-29-23(16-8-4-2-5-9-16)15-30(17-10-6-3-7-11-17)22-13-19(26)18(12-24(22)35(29,33)34)20-14-21(25(31)32)28-27-20/h3,6-7,10-14,16,23H,2,4-5,8-9,15H2,1H3,(H,27,28)(H,31,32)/t23-/m0/s1.

What are the key properties of 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid?

3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 515.04 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 170963512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).