tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate

C31H34Cl2N4O3 — CID 161127210

IUPACtert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H34Cl2N4O3/c1-21-28(30(39)35-36-18-8-5-9-19-36)34-37(26-17-16-24(32)20-25(26)33)29(21)23-14-12-22(13-15-23)10-6-7-11-27(38)40-31(2,3)4/h12-17,20H,5,7-9,11,18-19H2,1-4H3,(H,35,39)
InChIKeyVQEFGWIIUOUBQD-UHFFFAOYSA-N
MW581.54 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate

tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate (PubChem CID 161127210) has the molecular formula C31H34Cl2N4O3 and a molecular weight of 581.54 g/mol. Its IUPAC name is tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate.

Molecular Properties

Compound Nametert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate
PubChem CID161127210
Molecular FormulaC31H34Cl2N4O3
Molecular Weight581.54 g/mol
Exact Mass580.20
IUPAC Nametert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H34Cl2N4O3/c1-21-28(30(39)35-36-18-8-5-9-19-36)34-37(26-17-16-24(32)20-25(26)33)29(21)23-14-12-22(13-15-23)10-6-7-11-27(38)40-31(2,3)4/h12-17,20H,5,7-9,11,18-19H2,1-4H3,(H,35,39)
InChIKeyVQEFGWIIUOUBQD-UHFFFAOYSA-N
XLogP6.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-[4-(3-aminoprop-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232507
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]but-3-ynyl 6-aminohexanoate;2,2,2-trifluoroacetic acid
CID 155540943
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-methyl-5-[4-(2-methylcyclopropyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 71089151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate?
The IUPAC name of tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate (CID 161127210) is tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate.
What is the SMILES notation for tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate?
The canonical SMILES for tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate is Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate?
The InChIKey is VQEFGWIIUOUBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c1-21-28(30(39)35-36-18-8-5-9-19-36)34-37(26-17-16-24(32)20-25(26)33)29(21)23-14-12-22(13-15-23)10-6-7-11-27(38)40-31(2,3)4/h12-17,20H,5,7-9,11,18-19H2,1-4H3,(H,35,39).
What are the key properties of tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate?
tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate has a molecular weight of 581.54 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]pent-4-ynoate is sourced from PubChem (CID 161127210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).