4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine

C27H25FN6 — CID 3648954

IUPAC4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N)c1C(c1cccc(F)c1)c1c(C)nn(-c2ccccc2)c1N
InChIInChI=1S/C27H25FN6/c1-17-23(26(29)33(31-17)21-12-5-3-6-13-21)25(19-10-9-11-20(28)16-19)24-18(2)32-34(27(24)30)22-14-7-4-8-15-22/h3-16,25H,29-30H2,1-2H3
InChIKeyFYNCRDAMTXUZBZ-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.16
Rot. Bonds5

About 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine

4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine (PubChem CID 3648954) has the molecular formula C27H25FN6 and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine
PubChem CID3648954
Molecular FormulaC27H25FN6
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Name4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N)c1C(c1cccc(F)c1)c1c(C)nn(-c2ccccc2)c1N
InChIInChI=1S/C27H25FN6/c1-17-23(26(29)33(31-17)21-12-5-3-6-13-21)25(19-10-9-11-20(28)16-19)24-18(2)32-34(27(24)30)22-14-7-4-8-15-22/h3-16,25H,29-30H2,1-2H3
InChIKeyFYNCRDAMTXUZBZ-UHFFFAOYSA-N
XLogP5.16
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine?
The IUPAC name of 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine (CID 3648954) is 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine?
The canonical SMILES for 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine is Cc1nn(-c2ccccc2)c(N)c1C(c1cccc(F)c1)c1c(C)nn(-c2ccccc2)c1N.
What is the InChIKey of 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine?
The InChIKey is FYNCRDAMTXUZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6/c1-17-23(26(29)33(31-17)21-12-5-3-6-13-21)25(19-10-9-11-20(28)16-19)24-18(2)32-34(27(24)30)22-14-7-4-8-15-22/h3-16,25H,29-30H2,1-2H3.
What are the key properties of 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine?
4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine has a molecular weight of 452.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(3-fluorophenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 3648954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).