1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H25F4N5O2 — CID 46880200

IUPAC1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1F
InChIInChI=1S/C23H25F4N5O2/c1-28-9-10-29-13-16-11-17(7-8-18(16)24)32-19(12-21(31-32)23(25,26)27)22(33)30-14-15-5-3-4-6-20(15)34-2/h3-8,11-12,28-29H,9-10,13-14H2,1-2H3,(H,30,33)
InChIKeyBWKYDBKPOJUVGC-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.28
Rot. Bonds10

About 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880200) has the molecular formula C23H25F4N5O2 and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880200
Molecular FormulaC23H25F4N5O2
Molecular Weight479.48 g/mol
Exact Mass479.19
IUPAC Name1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1F
InChIInChI=1S/C23H25F4N5O2/c1-28-9-10-29-13-16-11-17(7-8-18(16)24)32-19(12-21(31-32)23(25,26)27)22(33)30-14-15-5-3-4-6-20(15)34-2/h3-8,11-12,28-29H,9-10,13-14H2,1-2H3,(H,30,33)
InChIKeyBWKYDBKPOJUVGC-UHFFFAOYSA-N
XLogP3.28
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-N-methylacetamide
CID 23635264
Pyrazole scaffold, 1b
CID 25218466
(S)-1-(5-((2-aminopropanamido)methyl)thiophen-3-yl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25218467
Pyrazole scaffold, 10a
CID 25218468
1-(4-methoxyphenyl)-6-(4-(1-((methylamino)methyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 9890878
5-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)acetyl)-1-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 10275412
1-(3-fluoro-4-(2-(1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2-oxoethyl)phenyl)pyridin-2(1H)-one
CID 10298942
6-(4-(1-((isopropylamino)methyl)cyclopropyl)phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 44560918
1-(4-methoxyphenyl)-6-(4-(1-(2-(methylamino)ethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 44581593
N-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}acetamide
CID 23635262
1-(4-methoxyphenyl)-6-[4-(methylamino)phenyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23635752
6-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23635753

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880200) is 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)ccc1F.
What is the InChIKey of 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BWKYDBKPOJUVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O2/c1-28-9-10-29-13-16-11-17(7-8-18(16)24)32-19(12-21(31-32)23(25,26)27)22(33)30-14-15-5-3-4-6-20(15)34-2/h3-8,11-12,28-29H,9-10,13-14H2,1-2H3,(H,30,33).
What are the key properties of 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).