3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide

C22H24Cl2N4O — CID 52623976

IUPAC3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CNCc2c(C)nn(-c3cccc(Cl)c3)c2Cl)c1
InChIInChI=1S/C22H24Cl2N4O/c1-3-10-26-22(29)17-7-4-6-16(11-17)13-25-14-20-15(2)27-28(21(20)24)19-9-5-8-18(23)12-19/h4-9,11-12,25H,3,10,13-14H2,1-2H3,(H,26,29)
InChIKeyPYWUNPOFWIUSQC-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.92
Rot. Bonds8

About 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide

3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide (PubChem CID 52623976) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide
PubChem CID52623976
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CNCc2c(C)nn(-c3cccc(Cl)c3)c2Cl)c1
InChIInChI=1S/C22H24Cl2N4O/c1-3-10-26-22(29)17-7-4-6-16(11-17)13-25-14-20-15(2)27-28(21(20)24)19-9-5-8-18(23)12-19/h4-9,11-12,25H,3,10,13-14H2,1-2H3,(H,26,29)
InChIKeyPYWUNPOFWIUSQC-UHFFFAOYSA-N
XLogP4.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614443
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
CID 55684076
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614085
4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030411
3-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 110442056
N-ethyl-3-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzamide
CID 51131337
N-[2-(3-chlorophenyl)ethyl]-3-ethylbenzamide;ethane
CID 143158267
4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol
CID 78809954
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 78872472
2-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005307
3-N-[2-(3-chlorophenyl)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109056265
3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111197312

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide (CID 52623976) is 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CNCc2c(C)nn(-c3cccc(Cl)c3)c2Cl)c1.
What is the InChIKey of 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide?
The InChIKey is PYWUNPOFWIUSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c1-3-10-26-22(29)17-7-4-6-16(11-17)13-25-14-20-15(2)27-28(21(20)24)19-9-5-8-18(23)12-19/h4-9,11-12,25H,3,10,13-14H2,1-2H3,(H,26,29).
What are the key properties of 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide?
3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide has a molecular weight of 431.37 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide is sourced from PubChem (CID 52623976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).