1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H24F3N5O3 — CID 25218466

IUPAC1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C23H24F3N5O3/c1-14(27)21(32)28-12-15-6-5-8-17(10-15)31-18(11-20(30-31)23(24,25)26)22(33)29-13-16-7-3-4-9-19(16)34-2/h3-11,14H,12-13,27H2,1-2H3,(H,28,32)(H,29,33)/t14-/m0/s1
InChIKeyKZCJXNWWNKSCHI-AWEZNQCLSA-N
MW475.47 g/mol
LogP2.79
Rot. Bonds8

About 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25218466) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID25218466
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C23H24F3N5O3/c1-14(27)21(32)28-12-15-6-5-8-17(10-15)31-18(11-20(30-31)23(24,25)26)22(33)29-13-16-7-3-4-9-19(16)34-2/h3-11,14H,12-13,27H2,1-2H3,(H,28,32)(H,29,33)/t14-/m0/s1
InChIKeyKZCJXNWWNKSCHI-AWEZNQCLSA-N
XLogP2.79
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
(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
1-(4-Methoxyphenyl)-6-[4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 10118144
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-((cyclopentylamino)methyl)cyclopropyl)phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 11756561
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
6-(4-(1-aminocyclopropyl)phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 44581460
2-((1-(4-(1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridin-6(7H)-yl)phenyl)cyclopropyl)(methyl)amino)acetamide
CID 44581498
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25218466) is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1.
What is the InChIKey of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KZCJXNWWNKSCHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-14(27)21(32)28-12-15-6-5-8-17(10-15)31-18(11-20(30-31)23(24,25)26)22(33)29-13-16-7-3-4-9-19(16)34-2/h3-11,14H,12-13,27H2,1-2H3,(H,28,32)(H,29,33)/t14-/m0/s1.
What are the key properties of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25218466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).