5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide

C17H29ClN4O4 — CID 91581133

IUPAC5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCCCOC1C(O)OC(C)CC1N(C)C
InChIInChI=1S/C17H29ClN4O4/c1-10-9-12(21(3)4)14(17(24)26-10)25-8-6-7-19-16(23)13-11(2)20-22(5)15(13)18/h10,12,14,17,24H,6-9H2,1-5H3,(H,19,23)
InChIKeyADFIWZGTKANKTK-UHFFFAOYSA-N
MW388.90 g/mol
LogP0.94
Rot. Bonds7

About 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide

5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 91581133) has the molecular formula C17H29ClN4O4 and a molecular weight of 388.90 g/mol. Its IUPAC name is 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID91581133
Molecular FormulaC17H29ClN4O4
Molecular Weight388.90 g/mol
Exact Mass388.19
IUPAC Name5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCCCOC1C(O)OC(C)CC1N(C)C
InChIInChI=1S/C17H29ClN4O4/c1-10-9-12(21(3)4)14(17(24)26-10)25-8-6-7-19-16(23)13-11(2)20-22(5)15(13)18/h10,12,14,17,24H,6-9H2,1-5H3,(H,19,23)
InChIKeyADFIWZGTKANKTK-UHFFFAOYSA-N
XLogP0.94
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 50.94
H-Bond Donors ≤ 52
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 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide (CID 91581133) is 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(Cl)c1C(=O)NCCCOC1C(O)OC(C)CC1N(C)C.
What is the InChIKey of 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is ADFIWZGTKANKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O4/c1-10-9-12(21(3)4)14(17(24)26-10)25-8-6-7-19-16(23)13-11(2)20-22(5)15(13)18/h10,12,14,17,24H,6-9H2,1-5H3,(H,19,23).
What are the key properties of 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide?
5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 91581133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).