4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid

C34H38Cl2F3N5O5 — CID 155540943

IUPAC4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCOC(=O)CCCCCN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37Cl2N5O3.C2HF3O2/c1-23-30(32(41)37-38-19-7-3-8-20-38)36-39(28-17-16-26(33)22-27(28)34)31(23)25-14-12-24(13-15-25)10-5-9-21-42-29(40)11-4-2-6-18-35;3-2(4,5)1(6)7/h12-17,22H,2-4,6-9,11,18-21,35H2,1H3,(H,37,41);(H,6,7)
InChIKeyWGYPRGQPYNMSDN-UHFFFAOYSA-N
MW724.61 g/mol
LogP6.72
Rot. Bonds11

About 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid

4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid (PubChem CID 155540943) has the molecular formula C34H38Cl2F3N5O5 and a molecular weight of 724.61 g/mol. Its IUPAC name is 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid
PubChem CID155540943
Molecular FormulaC34H38Cl2F3N5O5
Molecular Weight724.61 g/mol
Exact Mass723.22
IUPAC Name4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCOC(=O)CCCCCN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37Cl2N5O3.C2HF3O2/c1-23-30(32(41)37-38-19-7-3-8-20-38)36-39(28-17-16-26(33)22-27(28)34)31(23)25-14-12-24(13-15-25)10-5-9-21-42-29(40)11-4-2-6-18-35;3-2(4,5)1(6)7/h12-17,22H,2-4,6-9,11,18-21,35H2,1H3,(H,37,41);(H,6,7)
InChIKeyWGYPRGQPYNMSDN-UHFFFAOYSA-N
XLogP6.72
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.61
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3-aminoprop-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232507
tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate
CID 161127210
1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 122198481
1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232515
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422
1-(2,4-dichlorophenyl)-5-[4-(hydroxycarbamoyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 162713195
1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide
CID 88873863
1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 88570590

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid (CID 155540943) is 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid is Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCOC(=O)CCCCCN)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is WGYPRGQPYNMSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O3.C2HF3O2/c1-23-30(32(41)37-38-19-7-3-8-20-38)36-39(28-17-16-26(33)22-27(28)34)31(23)25-14-12-24(13-15-25)10-5-9-21-42-29(40)11-4-2-6-18-35;3-2(4,5)1(6)7/h12-17,22H,2-4,6-9,11,18-21,35H2,1H3,(H,37,41);(H,6,7).
What are the key properties of 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid?
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 724.61 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155540943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).