1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine

C28H35FN8 — CID 157198606

IUPAC1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine
SMILESNc1cnn(C(c2ccccc2)C2CN(CCF)C2)c1.Nc1cnn(C(c2ccccc2)C2CNC2)c1
InChIInChI=1S/C15H19FN4.C13H16N4/c16-6-7-19-9-13(10-19)15(12-4-2-1-3-5-12)20-11-14(17)8-18-20;14-12-8-16-17(9-12)13(11-6-15-7-11)10-4-2-1-3-5-10/h1-5,8,11,13,15H,6-7,9-10,17H2;1-5,8-9,11,13,15H,6-7,14H2
InChIKeyAQNPIKPEVNQSJY-UHFFFAOYSA-N
MW502.64 g/mol
LogP3.23
Rot. Bonds8

About 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine

1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine (PubChem CID 157198606) has the molecular formula C28H35FN8 and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine
PubChem CID157198606
Molecular FormulaC28H35FN8
Molecular Weight502.64 g/mol
Exact Mass502.30
IUPAC Name1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine
SMILESNc1cnn(C(c2ccccc2)C2CN(CCF)C2)c1.Nc1cnn(C(c2ccccc2)C2CNC2)c1
InChIInChI=1S/C15H19FN4.C13H16N4/c16-6-7-19-9-13(10-19)15(12-4-2-1-3-5-12)20-11-14(17)8-18-20;14-12-8-16-17(9-12)13(11-6-15-7-11)10-4-2-1-3-5-10/h1-5,8,11,13,15H,6-7,9-10,17H2;1-5,8-9,11,13,15H,6-7,14H2
InChIKeyAQNPIKPEVNQSJY-UHFFFAOYSA-N
XLogP3.23
TPSA102.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine?
The IUPAC name of 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine (CID 157198606) is 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine.
What is the SMILES notation for 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine?
The canonical SMILES for 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine is Nc1cnn(C(c2ccccc2)C2CN(CCF)C2)c1.Nc1cnn(C(c2ccccc2)C2CNC2)c1.
What is the InChIKey of 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine?
The InChIKey is AQNPIKPEVNQSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4.C13H16N4/c16-6-7-19-9-13(10-19)15(12-4-2-1-3-5-12)20-11-14(17)8-18-20;14-12-8-16-17(9-12)13(11-6-15-7-11)10-4-2-1-3-5-10/h1-5,8,11,13,15H,6-7,9-10,17H2;1-5,8-9,11,13,15H,6-7,14H2.
What are the key properties of 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine?
1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine has a molecular weight of 502.64 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine is sourced from PubChem (CID 157198606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).