N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine

C25H28FN5O — CID 26331494

IUPACN-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2cnn(C)c2)C(C)C)c(F)c1
InChIInChI=1S/C25H28FN5O/c1-18(2)30(15-19-13-27-29(3)14-19)16-20-17-31(21-8-6-5-7-9-21)28-25(20)23-11-10-22(32-4)12-24(23)26/h5-14,17-18H,15-16H2,1-4H3
InChIKeyUHZFAGBFBYYOKO-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.83
Rot. Bonds8

About N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine

N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine (PubChem CID 26331494) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
PubChem CID26331494
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC NameN-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2cnn(C)c2)C(C)C)c(F)c1
InChIInChI=1S/C25H28FN5O/c1-18(2)30(15-19-13-27-29(3)14-19)16-20-17-31(21-8-6-5-7-9-21)28-25(20)23-11-10-22(32-4)12-24(23)26/h5-14,17-18H,15-16H2,1-4H3
InChIKeyUHZFAGBFBYYOKO-UHFFFAOYSA-N
XLogP4.83
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
The IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine (CID 26331494) is N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine is COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2cnn(C)c2)C(C)C)c(F)c1.
What is the InChIKey of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
The InChIKey is UHZFAGBFBYYOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-18(2)30(15-19-13-27-29(3)14-19)16-20-17-31(21-8-6-5-7-9-21)28-25(20)23-11-10-22(32-4)12-24(23)26/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine has a molecular weight of 433.53 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 26331494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).