3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate

C22H29N5O3 — CID 70393994

IUPAC3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
SMILESCCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)OCCCc2cnn(C)c2)c1
InChIInChI=1S/C22H29N5O3/c1-6-15-10-17(20(28)30-9-7-8-16-12-24-27(5)13-16)18(23-11-15)19-25-21(29)22(4,26-19)14(2)3/h10-14H,6-9H2,1-5H3,(H,25,26,29)
InChIKeyUGCXCOYDKWQFIE-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.46
Rot. Bonds8

About 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate

3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate (PubChem CID 70393994) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
PubChem CID70393994
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
SMILESCCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)OCCCc2cnn(C)c2)c1
InChIInChI=1S/C22H29N5O3/c1-6-15-10-17(20(28)30-9-7-8-16-12-24-27(5)13-16)18(23-11-15)19-25-21(29)22(4,26-19)14(2)3/h10-14H,6-9H2,1-5H3,(H,25,26,29)
InChIKeyUGCXCOYDKWQFIE-UHFFFAOYSA-N
XLogP2.46
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
The IUPAC name of 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate (CID 70393994) is 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate is CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)OCCCc2cnn(C)c2)c1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
The InChIKey is UGCXCOYDKWQFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-6-15-10-17(20(28)30-9-7-8-16-12-24-27(5)13-16)18(23-11-15)19-25-21(29)22(4,26-19)14(2)3/h10-14H,6-9H2,1-5H3,(H,25,26,29).
What are the key properties of 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate?
3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)propyl 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 70393994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).