3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline

C28H31FN4O — CID 141118775

IUPAC3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline
SMILESCN(C)CCn1cc(-c2c(-c3ccccc3)ccc(N(C)C)c2F)c(OCc2ccccc2)n1
InChIInChI=1S/C28H31FN4O/c1-31(2)17-18-33-19-24(28(30-33)34-20-21-11-7-5-8-12-21)26-23(22-13-9-6-10-14-22)15-16-25(27(26)29)32(3)4/h5-16,19H,17-18,20H2,1-4H3
InChIKeyFRRYFEWEDNFREZ-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.56
Rot. Bonds9

About 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline

3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline (PubChem CID 141118775) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline
PubChem CID141118775
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline
SMILESCN(C)CCn1cc(-c2c(-c3ccccc3)ccc(N(C)C)c2F)c(OCc2ccccc2)n1
InChIInChI=1S/C28H31FN4O/c1-31(2)17-18-33-19-24(28(30-33)34-20-21-11-7-5-8-12-21)26-23(22-13-9-6-10-14-22)15-16-25(27(26)29)32(3)4/h5-16,19H,17-18,20H2,1-4H3
InChIKeyFRRYFEWEDNFREZ-UHFFFAOYSA-N
XLogP5.56
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline?
The IUPAC name of 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline (CID 141118775) is 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline.
What is the SMILES notation for 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline?
The canonical SMILES for 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline is CN(C)CCn1cc(-c2c(-c3ccccc3)ccc(N(C)C)c2F)c(OCc2ccccc2)n1.
What is the InChIKey of 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline?
The InChIKey is FRRYFEWEDNFREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-31(2)17-18-33-19-24(28(30-33)34-20-21-11-7-5-8-12-21)26-23(22-13-9-6-10-14-22)15-16-25(27(26)29)32(3)4/h5-16,19H,17-18,20H2,1-4H3.
What are the key properties of 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline?
3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline has a molecular weight of 458.58 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(dimethylamino)ethyl]-3-phenylmethoxypyrazol-4-yl]-2-fluoro-N,N-dimethyl-4-phenylaniline is sourced from PubChem (CID 141118775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).