N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C22H29N5O — CID 20892610

IUPACN-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCCCCN(C)CCCNC(=O)c1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C22H29N5O/c1-3-4-14-25(2)15-10-13-23-21(28)20-18-24-27(19-11-6-5-7-12-19)22(20)26-16-8-9-17-26/h5-9,11-12,16-18H,3-4,10,13-15H2,1-2H3,(H,23,28)
InChIKeyAXIMZGKWNUIZBI-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.51
Rot. Bonds10

About N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 20892610) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID20892610
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC NameN-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCCCCN(C)CCCNC(=O)c1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C22H29N5O/c1-3-4-14-25(2)15-10-13-23-21(28)20-18-24-27(19-11-6-5-7-12-19)22(20)26-16-8-9-17-26/h5-9,11-12,16-18H,3-4,10,13-15H2,1-2H3,(H,23,28)
InChIKeyAXIMZGKWNUIZBI-UHFFFAOYSA-N
XLogP3.51
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 20892610) is N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is CCCCN(C)CCCNC(=O)c1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is AXIMZGKWNUIZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-3-4-14-25(2)15-10-13-23-21(28)20-18-24-27(19-11-6-5-7-12-19)22(20)26-16-8-9-17-26/h5-9,11-12,16-18H,3-4,10,13-15H2,1-2H3,(H,23,28).
What are the key properties of N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20892610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).