N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide

C25H30FN5O2 — CID 52666453

IUPACN-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)CC1
InChIInChI=1S/C25H30FN5O2/c1-3-4-13-28(2)24(32)19-11-16-30(17-12-19)25(33)22-18-27-31(21-9-7-20(26)8-10-21)23(22)29-14-5-6-15-29/h5-10,14-15,18-19H,3-4,11-13,16-17H2,1-2H3
InChIKeyINGCQJKIIPJPEJ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.91
Rot. Bonds7

About N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide

N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide (PubChem CID 52666453) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide
PubChem CID52666453
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC NameN-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)CC1
InChIInChI=1S/C25H30FN5O2/c1-3-4-13-28(2)24(32)19-11-16-30(17-12-19)25(33)22-18-27-31(21-9-7-20(26)8-10-21)23(22)29-14-5-6-15-29/h5-10,14-15,18-19H,3-4,11-13,16-17H2,1-2H3
InChIKeyINGCQJKIIPJPEJ-UHFFFAOYSA-N
XLogP3.91
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide (CID 52666453) is N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)CC1.
What is the InChIKey of N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is INGCQJKIIPJPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-3-4-13-28(2)24(32)19-11-16-30(17-12-19)25(33)22-18-27-31(21-9-7-20(26)8-10-21)23(22)29-14-5-6-15-29/h5-10,14-15,18-19H,3-4,11-13,16-17H2,1-2H3.
What are the key properties of N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide?
N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 52666453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).