N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide

C22H30ClFN4O — CID 58157064

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(CCNC2CCCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C22H30ClFN4O/c1-15-20(13-22(29)26-14-17-8-9-18(24)12-21(17)23)16(2)28(27-15)11-10-25-19-6-4-3-5-7-19/h8-9,12,19,25H,3-7,10-11,13-14H2,1-2H3,(H,26,29)
InChIKeyUAQMKEVOXSIRJP-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.07
Rot. Bonds8

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 58157064) has the molecular formula C22H30ClFN4O and a molecular weight of 420.96 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID58157064
Molecular FormulaC22H30ClFN4O
Molecular Weight420.96 g/mol
Exact Mass420.21
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(CCNC2CCCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C22H30ClFN4O/c1-15-20(13-22(29)26-14-17-8-9-18(24)12-21(17)23)16(2)28(27-15)11-10-25-19-6-4-3-5-7-19/h8-9,12,19,25H,3-7,10-11,13-14H2,1-2H3,(H,26,29)
InChIKeyUAQMKEVOXSIRJP-UHFFFAOYSA-N
XLogP4.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-hydroxyethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 58157024
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2,6-dimethylphenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107294
2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate
CID 86651288
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[[2-(dimethylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107290
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106746
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]acetamide
CID 25106921
N-[(2-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 28565044
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide
CID 58157022
N-[(2-chlorophenyl)methyl]-3-(cycloheptylamino)propanamide
CID 109021356
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylthiazinane-3-carboxamide
CID 91240604

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 58157064) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn(CCNC2CCCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is UAQMKEVOXSIRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN4O/c1-15-20(13-22(29)26-14-17-8-9-18(24)12-21(17)23)16(2)28(27-15)11-10-25-19-6-4-3-5-7-19/h8-9,12,19,25H,3-7,10-11,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 420.96 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 58157064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).