N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C23H23N5O2 — CID 2998727

IUPACN-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C23H23N5O2/c1-30-20-10-8-18(9-11-20)22-21(16-28(26-22)19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)
InChIKeyUVYJALIDEJSBQJ-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.56
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 2998727) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID2998727
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C23H23N5O2/c1-30-20-10-8-18(9-11-20)22-21(16-28(26-22)19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)
InChIKeyUVYJALIDEJSBQJ-UHFFFAOYSA-N
XLogP3.56
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 2998727) is N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is UVYJALIDEJSBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-30-20-10-8-18(9-11-20)22-21(16-28(26-22)19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2998727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).