N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine

C24H26FN5O — CID 45192107

IUPACN-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)cc2CNC(C)CCn2cccn2)cc1
InChIInChI=1S/C24H26FN5O/c1-18(12-15-29-14-5-13-27-29)26-16-20-17-30(23-7-4-3-6-22(23)25)28-24(20)19-8-10-21(31-2)11-9-19/h3-11,13-14,17-18,26H,12,15-16H2,1-2H3
InChIKeySQKXMSGOWQBFLX-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.45
Rot. Bonds9

About N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine

N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine (PubChem CID 45192107) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
PubChem CID45192107
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC NameN-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)cc2CNC(C)CCn2cccn2)cc1
InChIInChI=1S/C24H26FN5O/c1-18(12-15-29-14-5-13-27-29)26-16-20-17-30(23-7-4-3-6-22(23)25)28-24(20)19-8-10-21(31-2)11-9-19/h3-11,13-14,17-18,26H,12,15-16H2,1-2H3
InChIKeySQKXMSGOWQBFLX-UHFFFAOYSA-N
XLogP4.45
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The IUPAC name of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine (CID 45192107) is N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine is COc1ccc(-c2nn(-c3ccccc3F)cc2CNC(C)CCn2cccn2)cc1.
What is the InChIKey of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
The InChIKey is SQKXMSGOWQBFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-18(12-15-29-14-5-13-27-29)26-16-20-17-30(23-7-4-3-6-22(23)25)28-24(20)19-8-10-21(31-2)11-9-19/h3-11,13-14,17-18,26H,12,15-16H2,1-2H3.
What are the key properties of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine?
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine has a molecular weight of 419.50 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 45192107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).