N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide

C21H31N5O3 — CID 167262854

IUPACN-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide
SMILESCNCc1cc(C(=O)NCCCC2OCC(N)CO2)n(C(C)c2ccccc2)n1
InChIInChI=1S/C21H31N5O3/c1-15(16-7-4-3-5-8-16)26-19(11-18(25-26)12-23-2)21(27)24-10-6-9-20-28-13-17(22)14-29-20/h3-5,7-8,11,15,17,20,23H,6,9-10,12-14,22H2,1-2H3,(H,24,27)
InChIKeyWGMKDZIWVZAGGQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.42
Rot. Bonds9

About N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide

N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide (PubChem CID 167262854) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide
PubChem CID167262854
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide
SMILESCNCc1cc(C(=O)NCCCC2OCC(N)CO2)n(C(C)c2ccccc2)n1
InChIInChI=1S/C21H31N5O3/c1-15(16-7-4-3-5-8-16)26-19(11-18(25-26)12-23-2)21(27)24-10-6-9-20-28-13-17(22)14-29-20/h3-5,7-8,11,15,17,20,23H,6,9-10,12-14,22H2,1-2H3,(H,24,27)
InChIKeyWGMKDZIWVZAGGQ-UHFFFAOYSA-N
XLogP1.42
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.42
H-Bond Donors ≤ 53
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 N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide (CID 167262854) is N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide is CNCc1cc(C(=O)NCCCC2OCC(N)CO2)n(C(C)c2ccccc2)n1.
What is the InChIKey of N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide?
The InChIKey is WGMKDZIWVZAGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15(16-7-4-3-5-8-16)26-19(11-18(25-26)12-23-2)21(27)24-10-6-9-20-28-13-17(22)14-29-20/h3-5,7-8,11,15,17,20,23H,6,9-10,12-14,22H2,1-2H3,(H,24,27).
What are the key properties of N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide?
N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167262854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).