(3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide

C50H54N16O5 — CID 159839163

About (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide

(3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide (PubChem CID 159839163) has the molecular formula C50H54N16O5 and a molecular weight of 959.09 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide.

Molecular Properties

• Compound Name: (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide
• PubChem CID: 159839163
• Molecular Formula: C50H54N16O5
• Molecular Weight: 959.09 g/mol
• Exact Mass: 958.45
• IUPAC Name: (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide
• SMILES: CC1CC2(Cc3cn[nH]c3-c3[nH]c4ccc(C(=O)NC5CCN(C(=O)c6ncn[nH]6)C5)cc4c32)C1.CC1CC2(Cc3cn[nH]c3-c3[nH]c4ccc(C(=O)O)cc4c32)C1.NC1CCN(C(=O)c2ncn[nH]2)C1
• InChI: InChI=1S/C25H26N8O2.C18H17N3O2.C7H11N5O/c1-13-7-25(8-13)9-15-10-27-31-20(15)21-19(25)17-6-14(2-3-18(17)30-21)23(34)29-16-4-5-33(11-16)24(35)22-26-12-28-32-22;1-9-5-18(6-9)7-11-8-19-21-15(11)16-14(18)12-4-10(17(22)23)2-3-13(12)20-16;8-5-1-2-12(3-5)7(13)6-9-4-10-11-6/h2-3,6,10,12-13,16,30H,4-5,7-9,11H2,1H3,(H,27,31)(H,29,34)(H,26,28,32);2-4,8-9,20H,5-7H2,1H3,(H,19,21)(H,22,23);4-5H,1-3,8H2,(H,9,10,11)
• InChIKey: NOLSCZGUGLJYSX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 305.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.09
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide?

The IUPAC name of (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide (CID 159839163) is (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide.

What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide?

The canonical SMILES for (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide is CC1CC2(Cc3cn[nH]c3-c3[nH]c4ccc(C(=O)NC5CCN(C(=O)c6ncn[nH]6)C5)cc4c32)C1.CC1CC2(Cc3cn[nH]c3-c3[nH]c4ccc(C(=O)O)cc4c32)C1.NC1CCN(C(=O)c2ncn[nH]2)C1.

What is the InChIKey of (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide?

The InChIKey is NOLSCZGUGLJYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2.C18H17N3O2.C7H11N5O/c1-13-7-25(8-13)9-15-10-27-31-20(15)21-19(25)17-6-14(2-3-18(17)30-21)23(34)29-16-4-5-33(11-16)24(35)22-26-12-28-32-22;1-9-5-18(6-9)7-11-8-19-21-15(11)16-14(18)12-4-10(17(22)23)2-3-13(12)20-16;8-5-1-2-12(3-5)7(13)6-9-4-10-11-6/h2-3,6,10,12-13,16,30H,4-5,7-9,11H2,1H3,(H,27,31)(H,29,34)(H,26,28,32);2-4,8-9,20H,5-7H2,1H3,(H,19,21)(H,22,23);4-5H,1-3,8H2,(H,9,10,11).

What are the key properties of (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide?

(3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide has a molecular weight of 959.09 g/mol, XLogP of 5.00, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 159839163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).