N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide

C28H33Cl2FN4O2 — CID 11720912

IUPACN-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide
SMILESCN(C)Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCCF)cc1
InChIInChI=1S/C28H33Cl2FN4O2/c1-34(2)18-23-26(28(36)32-21-7-4-3-5-8-21)33-35(25-14-11-20(29)17-24(25)30)27(23)19-9-12-22(13-10-19)37-16-6-15-31/h9-14,17,21H,3-8,15-16,18H2,1-2H3,(H,32,36)
InChIKeyQZUQBQOOMLKIEM-UHFFFAOYSA-N
MW547.50 g/mol
LogP6.71
Rot. Bonds10

About N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide

N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 11720912) has the molecular formula C28H33Cl2FN4O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide
PubChem CID11720912
Molecular FormulaC28H33Cl2FN4O2
Molecular Weight547.50 g/mol
Exact Mass546.20
IUPAC NameN-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide
SMILESCN(C)Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCCF)cc1
InChIInChI=1S/C28H33Cl2FN4O2/c1-34(2)18-23-26(28(36)32-21-7-4-3-5-8-21)33-35(25-14-11-20(29)17-24(25)30)27(23)19-9-12-22(13-10-19)37-16-6-15-31/h9-14,17,21H,3-8,15-16,18H2,1-2H3,(H,32,36)
InChIKeyQZUQBQOOMLKIEM-UHFFFAOYSA-N
XLogP6.71
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(piperidin-1-yl)-5-(4-methoxyphenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 11037861
Jhu-75528 c-11
CID 11963742
Jhu-75528
CID 11995515
1-(4-Chlorophenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884918
1-(2,4-Dichlorophenyl)-4-cyano-5-(4-[11C]methoxyphenyl)-N-(pyrrolidin-1-yl)-1H-pyrazole-3-carboxamide
CID 25267123
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[2-(7-methoxynaphthalen-2-yl)ethyl]-1H-pyrazol-3-carboxamide (12g)
CID 129010777
1-(2-chlorophenyl)-5-(4-methoxyphenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 10002504
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10886022
1-(2-chlorophenyl)-4-fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 11004488
N-(azepan-1-yl)-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 11027128
N-(4-Chlorophenyl)-2-[2-(4-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetamide
CID 20953563
1-(2-Chloro-4-fluorophenyl)-4-cyano-5-(4-methoxyphenyl)-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 25266087

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide (CID 11720912) is N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide is CN(C)Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCCF)cc1.
What is the InChIKey of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is QZUQBQOOMLKIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O2/c1-34(2)18-23-26(28(36)32-21-7-4-3-5-8-21)33-35(25-14-11-20(29)17-24(25)30)27(23)19-9-12-22(13-10-19)37-16-6-15-31/h9-14,17,21H,3-8,15-16,18H2,1-2H3,(H,32,36).
What are the key properties of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide?
N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(2,4-dichlorophenyl)-4-[(dimethylamino)methyl]-5-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 11720912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).