methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate

C24H24F3N5O4 — CID 58832584

IUPACmethyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)cc1
InChIInChI=1S/C24H24F3N5O4/c1-14(28)21(33)29-13-16-4-3-5-18(10-16)32-19(11-20(31-32)24(25,26)27)22(34)30-12-15-6-8-17(9-7-15)23(35)36-2/h3-11,14H,12-13,28H2,1-2H3,(H,29,33)(H,30,34)/t14-/m0/s1
InChIKeyNXJPUCDUPDZICL-AWEZNQCLSA-N
MW503.48 g/mol
LogP2.57
Rot. Bonds8

About methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate

methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate (PubChem CID 58832584) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
PubChem CID58832584
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Namemethyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)cc1
InChIInChI=1S/C24H24F3N5O4/c1-14(28)21(33)29-13-16-4-3-5-18(10-16)32-19(11-20(31-32)24(25,26)27)22(34)30-12-15-6-8-17(9-7-15)23(35)36-2/h3-11,14H,12-13,28H2,1-2H3,(H,29,33)(H,30,34)/t14-/m0/s1
InChIKeyNXJPUCDUPDZICL-AWEZNQCLSA-N
XLogP2.57
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

Pyrazole scaffold, 1b
CID 25218466
1-(3-{[(2S)-2-aminopropanamido]methyl}phenyl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 24962989
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
N-(2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25216415
(S)-2-amino-N-(3-(5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574241
1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-N-((R)-1-phenylethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 44578503
1-(3-((2-aminoethylamino)methyl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46879898
N-(2-ethoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880044
N-(5-fluoro-2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880096
(+)-1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 91884591
1-(3-(Aminomethyl)phenyl)-N-(5-((cyclopropylmethoxy)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355729

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate (CID 58832584) is methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)cc1.
What is the InChIKey of methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
The InChIKey is NXJPUCDUPDZICL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-14(28)21(33)29-13-16-4-3-5-18(10-16)32-19(11-20(31-32)24(25,26)27)22(34)30-12-15-6-8-17(9-7-15)23(35)36-2/h3-11,14H,12-13,28H2,1-2H3,(H,29,33)(H,30,34)/t14-/m0/s1.
What are the key properties of methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate has a molecular weight of 503.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 58832584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).