(3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine

C21H23FN4 — CID 167939417

IUPAC(3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine
SMILESFc1ccc(-n2ccc(CN[C@@H]3CNC[C@@H]3Cc3ccccc3)n2)cc1
InChIInChI=1S/C21H23FN4/c22-18-6-8-20(9-7-18)26-11-10-19(25-26)14-24-21-15-23-13-17(21)12-16-4-2-1-3-5-16/h1-11,17,21,23-24H,12-15H2/t17-,21+/m0/s1
InChIKeyUPFAFHIQBXKHTO-LAUBAEHRSA-N
MW350.44 g/mol
LogP2.93
Rot. Bonds6

About (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine

(3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine (PubChem CID 167939417) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine
PubChem CID167939417
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name(3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine
SMILESFc1ccc(-n2ccc(CN[C@@H]3CNC[C@@H]3Cc3ccccc3)n2)cc1
InChIInChI=1S/C21H23FN4/c22-18-6-8-20(9-7-18)26-11-10-19(25-26)14-24-21-15-23-13-17(21)12-16-4-2-1-3-5-16/h1-11,17,21,23-24H,12-15H2/t17-,21+/m0/s1
InChIKeyUPFAFHIQBXKHTO-LAUBAEHRSA-N
XLogP2.93
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine with MolForge

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Related Compounds

2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]cyclopropan-1-amine
CID 62887093
N-[(1-phenylpyrazol-3-yl)methyl]thian-4-amine
CID 115595875
2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036943
1-benzyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111492647
N-[(1-phenylpyrazol-3-yl)methyl]-7-oxaspiro[3.5]nonan-2-amine
CID 154865454
2-(3-fluorophenyl)-1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]piperazine
CID 120756617
(2S,5R)-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-5-methyloxolane-2-carboxamide
CID 97330409
1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-3-[[(3S)-1-methylpiperidin-3-yl]methyl]urea
CID 97249783
[1-[(1-phenylpyrazol-3-yl)methylamino]cyclopropyl]methanol
CID 115897888
4-[[(1-phenylpyrazol-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126263
cis-(1R,3S)-3-[[2-[1-(4-fluorophenyl)pyrazol-3-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 167806359
N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]piperidine-4-carboxamide
CID 119336460

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine (CID 167939417) is (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine is Fc1ccc(-n2ccc(CN[C@@H]3CNC[C@@H]3Cc3ccccc3)n2)cc1.
What is the InChIKey of (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine?
The InChIKey is UPFAFHIQBXKHTO-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H23FN4/c22-18-6-8-20(9-7-18)26-11-10-19(25-26)14-24-21-15-23-13-17(21)12-16-4-2-1-3-5-16/h1-11,17,21,23-24H,12-15H2/t17-,21+/m0/s1.
What are the key properties of (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine?
(3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine has a molecular weight of 350.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 167939417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).