3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride

C17H20ClF4N5O — CID 120811604

IUPAC3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H19F4N5O.ClH/c18-12-3-1-11(2-4-12)13-9-14(25-24-13)16(27)23-10-15(17(19,20)21)26-7-5-22-6-8-26;/h1-4,9,15,22H,5-8,10H2,(H,23,27)(H,24,25);1H
InChIKeyFJCLWCRAYMMKCM-UHFFFAOYSA-N
MW421.83 g/mol
LogP2.20
Rot. Bonds5

About 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride

3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride (PubChem CID 120811604) has the molecular formula C17H20ClF4N5O and a molecular weight of 421.83 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
PubChem CID120811604
Molecular FormulaC17H20ClF4N5O
Molecular Weight421.83 g/mol
Exact Mass421.13
IUPAC Name3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H19F4N5O.ClH/c18-12-3-1-11(2-4-12)13-9-14(25-24-13)16(27)23-10-15(17(19,20)21)26-7-5-22-6-8-26;/h1-4,9,15,22H,5-8,10H2,(H,23,27)(H,24,25);1H
InChIKeyFJCLWCRAYMMKCM-UHFFFAOYSA-N
XLogP2.20
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride (CID 120811604) is 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride is Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride?
The InChIKey is FJCLWCRAYMMKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N5O.ClH/c18-12-3-1-11(2-4-12)13-9-14(25-24-13)16(27)23-10-15(17(19,20)21)26-7-5-22-6-8-26;/h1-4,9,15,22H,5-8,10H2,(H,23,27)(H,24,25);1H.
What are the key properties of 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride?
3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride has a molecular weight of 421.83 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 120811604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).