N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide

C30H40FN5O — CID 46080661

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C30H40FN5O/c1-6-16-35(30(37)24-10-8-23(5)9-11-24)21-27-28(7-2)32-36(26-14-12-25(31)13-15-26)29(27)34-19-17-33(18-20-34)22(3)4/h8-15,22H,6-7,16-21H2,1-5H3
InChIKeyHQPUFZSRXWZRBG-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.47
Rot. Bonds9

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide (PubChem CID 46080661) has the molecular formula C30H40FN5O and a molecular weight of 505.68 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide
PubChem CID46080661
Molecular FormulaC30H40FN5O
Molecular Weight505.68 g/mol
Exact Mass505.32
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C30H40FN5O/c1-6-16-35(30(37)24-10-8-23(5)9-11-24)21-27-28(7-2)32-36(26-14-12-25(31)13-15-26)29(27)34-19-17-33(18-20-34)22(3)4/h8-15,22H,6-7,16-21H2,1-5H3
InChIKeyHQPUFZSRXWZRBG-UHFFFAOYSA-N
XLogP5.47
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
CID 46080673
3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
CID 46080784
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide
CID 46080667
3-(4-ethoxyphenyl)-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
CID 46080786
(2R)-2-chloro-N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 93009284
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide
CID 46080833
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 42878063
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42877844
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]ethanamine
CID 42876351
N-[[5-(dimethylamino)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-fluoro-N-propylbenzamide
CID 51068756
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
CID 46078009
4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 42877701

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide (CID 46080661) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide?
The InChIKey is HQPUFZSRXWZRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O/c1-6-16-35(30(37)24-10-8-23(5)9-11-24)21-27-28(7-2)32-36(26-14-12-25(31)13-15-26)29(27)34-19-17-33(18-20-34)22(3)4/h8-15,22H,6-7,16-21H2,1-5H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide has a molecular weight of 505.68 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide is sourced from PubChem (CID 46080661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).