N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide

C25H29N5O3S — CID 118116084

About N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide

N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide (PubChem CID 118116084) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide
• PubChem CID: 118116084
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide
• SMILES: CC12Cc3[nH]nc(C(=O)Nc4cnn(C(c5ccccc5)C5CCCCS5(=O)=O)c4)c3CC1C2
• InChI: InChI=1S/C25H29N5O3S/c1-25-12-17(25)11-19-20(13-25)28-29-22(19)24(31)27-18-14-26-30(15-18)23(16-7-3-2-4-8-16)21-9-5-6-10-34(21,32)33/h2-4,7-8,14-15,17,21,23H,5-6,9-13H2,1H3,(H,27,31)(H,28,29)
• InChIKey: MSNWXGOLLSBLME-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide?

The IUPAC name of N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide (CID 118116084) is N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide.

What is the SMILES notation for N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide?

The canonical SMILES for N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide is CC12Cc3[nH]nc(C(=O)Nc4cnn(C(c5ccccc5)C5CCCCS5(=O)=O)c4)c3CC1C2.

What is the InChIKey of N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide?

The InChIKey is MSNWXGOLLSBLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-25-12-17(25)11-19-20(13-25)28-29-22(19)24(31)27-18-14-26-30(15-18)23(16-7-3-2-4-8-16)21-9-5-6-10-34(21,32)33/h2-4,7-8,14-15,17,21,23H,5-6,9-13H2,1H3,(H,27,31)(H,28,29).

What are the key properties of N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide?

N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 118116084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).