1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide

C28H27Cl2N5O — CID 88570590

IUPAC1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILES[C-]#[N+]CCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C28H27Cl2N5O/c1-3-23-26(28(36)33-34-17-7-4-8-18-34)32-35(25-15-14-22(29)19-24(25)30)27(23)21-12-10-20(11-13-21)9-5-6-16-31-2/h10-15,19H,3-4,6-8,16-18H2,1H3,(H,33,36)
InChIKeyLJJKRNOGXOJCHN-UHFFFAOYSA-N
MW520.46 g/mol
LogP6.20
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 88570590) has the molecular formula C28H27Cl2N5O and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID88570590
Molecular FormulaC28H27Cl2N5O
Molecular Weight520.46 g/mol
Exact Mass519.16
IUPAC Name1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILES[C-]#[N+]CCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C28H27Cl2N5O/c1-3-23-26(28(36)33-34-17-7-4-8-18-34)32-35(25-15-14-22(29)19-24(25)30)27(23)21-12-10-20(11-13-21)9-5-6-16-31-2/h10-15,19H,3-4,6-8,16-18H2,1H3,(H,33,36)
InChIKeyLJJKRNOGXOJCHN-UHFFFAOYSA-N
XLogP6.20
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232515
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
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-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
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
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 11547806
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methyl-methylcarbamic acid
CID 89467055
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-morpholin-4-ylpyrazole-3-carboxamide
CID 71089145
4-[4-[2-(2,4-dichlorophenyl)-4-methoxy-5-(morpholin-4-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate
CID 121249328
1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232563

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide (CID 88570590) is 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide is [C-]#[N+]CCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is LJJKRNOGXOJCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O/c1-3-23-26(28(36)33-34-17-7-4-8-18-34)32-35(25-15-14-22(29)19-24(25)30)27(23)21-12-10-20(11-13-21)9-5-6-16-31-2/h10-15,19H,3-4,6-8,16-18H2,1H3,(H,33,36).
What are the key properties of 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 88570590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).