3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

C27H34FN5O — CID 42877689

IUPAC3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCc1nn(-c2ccccc2)c(N2CCN(C)CC2)c1CN(CC(C)C)C(=O)c1cccc(F)c1
InChIInChI=1S/C27H34FN5O/c1-20(2)18-32(27(34)22-9-8-10-23(28)17-22)19-25-21(3)29-33(24-11-6-5-7-12-24)26(25)31-15-13-30(4)14-16-31/h5-12,17,20H,13-16,18-19H2,1-4H3
InChIKeyGRWXKTXDWOSSCO-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.37
Rot. Bonds7

About 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 42877689) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID42877689
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC Name3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCc1nn(-c2ccccc2)c(N2CCN(C)CC2)c1CN(CC(C)C)C(=O)c1cccc(F)c1
InChIInChI=1S/C27H34FN5O/c1-20(2)18-32(27(34)22-9-8-10-23(28)17-22)19-25-21(3)29-33(24-11-6-5-7-12-24)26(25)31-15-13-30(4)14-16-31/h5-12,17,20H,13-16,18-19H2,1-4H3
InChIKeyGRWXKTXDWOSSCO-UHFFFAOYSA-N
XLogP4.37
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate
CID 46080373
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide
CID 46078984
4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 42877701
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
2-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46078929
3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46080411
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylfuran-2-carboxamide
CID 42876655
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide
CID 46080400
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide
CID 46078862
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide
CID 46078057
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 46080403

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (CID 42877689) is 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is Cc1nn(-c2ccccc2)c(N2CCN(C)CC2)c1CN(CC(C)C)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is GRWXKTXDWOSSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O/c1-20(2)18-32(27(34)22-9-8-10-23(28)17-22)19-25-21(3)29-33(24-11-6-5-7-12-24)26(25)31-15-13-30(4)14-16-31/h5-12,17,20H,13-16,18-19H2,1-4H3.
What are the key properties of 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 463.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42877689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).