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

C27H35F2N5 — CID 42878063

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine
SMILESCCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H35F2N5/c1-5-26-25(19-33(20(2)3)18-21-6-8-22(28)9-7-21)27(32-16-14-31(4)15-17-32)34(30-26)24-12-10-23(29)11-13-24/h6-13,20H,5,14-19H2,1-4H3
InChIKeyBNFPOLNIUZNYQJ-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.88
Rot. Bonds8

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

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine (PubChem CID 42878063) has the molecular formula C27H35F2N5 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine
PubChem CID42878063
Molecular FormulaC27H35F2N5
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine
SMILESCCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H35F2N5/c1-5-26-25(19-33(20(2)3)18-21-6-8-22(28)9-7-21)27(32-16-14-31(4)15-17-32)34(30-26)24-12-10-23(29)11-13-24/h6-13,20H,5,14-19H2,1-4H3
InChIKeyBNFPOLNIUZNYQJ-UHFFFAOYSA-N
XLogP4.88
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 42689954
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine
CID 42878167
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]ethanamine
CID 42876351
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-3,3-dimethyl-N-propylbutanamide
CID 46080667
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-4-methyl-N-propylbenzamide
CID 46080661
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylbenzenesulfonamide
CID 46080833
(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
3-butyl-1-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-propylurea
CID 46080784
N-[(2-chlorophenyl)methyl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]propan-2-amine
CID 42690401
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 42878090
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-2-amine
CID 42690454
N-[(3,4-difluorophenyl)methyl]-N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]propan-1-amine
CID 42690426

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine (CID 42878063) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine is CCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccc(F)cc1)C(C)C.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine?
The InChIKey is BNFPOLNIUZNYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5/c1-5-26-25(19-33(20(2)3)18-21-6-8-22(28)9-7-21)27(32-16-14-31(4)15-17-32)34(30-26)24-12-10-23(29)11-13-24/h6-13,20H,5,14-19H2,1-4H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine has a molecular weight of 467.61 g/mol, XLogP of 4.88, 8 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-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 42878063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).