methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate

C27H29ClFN8O2+ — CID 167421918

About methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate

methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate (PubChem CID 167421918) has the molecular formula C27H29ClFN8O2+ and a molecular weight of 552.03 g/mol. Its IUPAC name is methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate
• PubChem CID: 167421918
• Molecular Formula: C27H29ClFN8O2+
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.21
• IUPAC Name: methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCCC(c2cnn(C(CC3CC3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)C1
• InChI: InChI=1S/C27H28ClFN8O2/c1-39-27(38)35-10-2-3-19(14-35)20-13-32-36(15-20)24(11-17-4-5-17)22-8-6-18(12-30-22)25-23(37-16-31-33-34-37)9-7-21(28)26(25)29/h6-9,12-13,15-17,19,24H,2-5,10-11,14H2,1H3/p+1
• InChIKey: CJUZCTCTGWHRER-UHFFFAOYSA-O
• XLogP: 4.47
• TPSA: 105.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate (CID 167421918) is methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2cnn(C(CC3CC3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)C1.

What is the InChIKey of methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate?

The InChIKey is CJUZCTCTGWHRER-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28ClFN8O2/c1-39-27(38)35-10-2-3-19(14-35)20-13-32-36(15-20)24(11-17-4-5-17)22-8-6-18(12-30-22)25-23(37-16-31-33-34-37)9-7-21(28)26(25)29/h6-9,12-13,15-17,19,24H,2-5,10-11,14H2,1H3/p+1.

What are the key properties of methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate?

methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate has a molecular weight of 552.03 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167421918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).