(1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C22H21ClFN5 — CID 25364104

IUPAC(1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c([C@@H](C)NCc2cnn(-c3ccccc3Cl)c2)cnn1-c1cccc(F)c1
InChIInChI=1S/C22H21ClFN5/c1-15(20-13-27-29(16(20)2)19-7-5-6-18(24)10-19)25-11-17-12-26-28(14-17)22-9-4-3-8-21(22)23/h3-10,12-15,25H,11H2,1-2H3/t15-/m1/s1
InChIKeyYUDGBDUEYAYLRR-OAHLLOKOSA-N
MW409.90 g/mol
LogP5.01
Rot. Bonds6

About (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

(1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 25364104) has the molecular formula C22H21ClFN5 and a molecular weight of 409.90 g/mol. Its IUPAC name is (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID25364104
Molecular FormulaC22H21ClFN5
Molecular Weight409.90 g/mol
Exact Mass409.15
IUPAC Name(1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c([C@@H](C)NCc2cnn(-c3ccccc3Cl)c2)cnn1-c1cccc(F)c1
InChIInChI=1S/C22H21ClFN5/c1-15(20-13-27-29(16(20)2)19-7-5-6-18(24)10-19)25-11-17-12-26-28(14-17)22-9-4-3-8-21(22)23/h3-10,12-15,25H,11H2,1-2H3/t15-/m1/s1
InChIKeyYUDGBDUEYAYLRR-OAHLLOKOSA-N
XLogP5.01
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 25364104) is (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is Cc1c([C@@H](C)NCc2cnn(-c3ccccc3Cl)c2)cnn1-c1cccc(F)c1.
What is the InChIKey of (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is YUDGBDUEYAYLRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21ClFN5/c1-15(20-13-27-29(16(20)2)19-7-5-6-18(24)10-19)25-11-17-12-26-28(14-17)22-9-4-3-8-21(22)23/h3-10,12-15,25H,11H2,1-2H3/t15-/m1/s1.
What are the key properties of (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
(1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 409.90 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 25364104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).