cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

C17H19F4N3 — CID 45270917

IUPACcis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
SMILESCc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H19F4N3/c1-9-15(8-22-12-4-3-11(18)7-12)23-24(2)17(9)10-5-13(19)16(21)14(20)6-10/h5-6,11-12,22H,3-4,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyLLSBPKPNVGJBRE-NEPJUHHUSA-N
MW341.35 g/mol
LogP3.79
Rot. Bonds4

About cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (PubChem CID 45270917) has the molecular formula C17H19F4N3 and a molecular weight of 341.35 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
PubChem CID45270917
Molecular FormulaC17H19F4N3
Molecular Weight341.35 g/mol
Exact Mass341.15
IUPAC Namecis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
SMILESCc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H19F4N3/c1-9-15(8-22-12-4-3-11(18)7-12)23-24(2)17(9)10-5-13(19)16(21)14(20)6-10/h5-6,11-12,22H,3-4,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyLLSBPKPNVGJBRE-NEPJUHHUSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (CID 45270917) is cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The InChIKey is LLSBPKPNVGJBRE-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H19F4N3/c1-9-15(8-22-12-4-3-11(18)7-12)23-24(2)17(9)10-5-13(19)16(21)14(20)6-10/h5-6,11-12,22H,3-4,7-8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine has a molecular weight of 341.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[[1,4-dimethyl-5-(3,4,5-trifluorophenyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is sourced from PubChem (CID 45270917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).