N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H28F3N5O — CID 86876134

IUPACN-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)Nc2ccc(CCN3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H28F3N5O/c1-15(2)29-19(21(22,23)24)18(14-25-29)20(30)26-17-6-4-16(5-7-17)8-9-28-12-10-27(3)11-13-28/h4-7,14-15H,8-13H2,1-3H3,(H,26,30)
InChIKeyRHRUESFHQDCLLZ-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.53
Rot. Bonds6

About N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86876134) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86876134
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC NameN-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)n1ncc(C(=O)Nc2ccc(CCN3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H28F3N5O/c1-15(2)29-19(21(22,23)24)18(14-25-29)20(30)26-17-6-4-16(5-7-17)8-9-28-12-10-27(3)11-13-28/h4-7,14-15H,8-13H2,1-3H3,(H,26,30)
InChIKeyRHRUESFHQDCLLZ-UHFFFAOYSA-N
XLogP3.53
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[4-(3-carbamoylpyrazol-1-yl)phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86887856
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1-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87042918
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
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CID 94822209
1-(2-methylphenyl)-N-(4-propylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112819239
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]hydroxylamine
CID 143042806
N-methyl-5-[(E)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-oxoprop-1-enyl]pyridine-3-carboxamide
CID 86933753
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 86876134) is N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)n1ncc(C(=O)Nc2ccc(CCN3CCN(C)CC3)cc2)c1C(F)(F)F.
What is the InChIKey of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RHRUESFHQDCLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-15(2)29-19(21(22,23)24)18(14-25-29)20(30)26-17-6-4-16(5-7-17)8-9-28-12-10-27(3)11-13-28/h4-7,14-15H,8-13H2,1-3H3,(H,26,30).
What are the key properties of N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86876134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).