cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

C17H20ClF2N3 — CID 45268356

IUPACcis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
SMILESCc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C17H20ClF2N3/c1-10-16(9-21-15-4-3-13(19)8-15)22-23(2)17(10)11-5-12(18)7-14(20)6-11/h5-7,13,15,21H,3-4,8-9H2,1-2H3/t13-,15+/m1/s1
InChIKeyCYGXJJSQRCWKRQ-HIFRSBDPSA-N
MW339.82 g/mol
LogP4.17
Rot. Bonds4

About cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine

cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (PubChem CID 45268356) has the molecular formula C17H20ClF2N3 and a molecular weight of 339.82 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
PubChem CID45268356
Molecular FormulaC17H20ClF2N3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Namecis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
SMILESCc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C17H20ClF2N3/c1-10-16(9-21-15-4-3-13(19)8-15)22-23(2)17(10)11-5-12(18)7-14(20)6-11/h5-7,13,15,21H,3-4,8-9H2,1-2H3/t13-,15+/m1/s1
InChIKeyCYGXJJSQRCWKRQ-HIFRSBDPSA-N
XLogP4.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine (CID 45268356) is cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(Cl)c1.
What is the InChIKey of cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
The InChIKey is CYGXJJSQRCWKRQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H20ClF2N3/c1-10-16(9-21-15-4-3-13(19)8-15)22-23(2)17(10)11-5-12(18)7-14(20)6-11/h5-7,13,15,21H,3-4,8-9H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine?
cis-(1S,3R)-N-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine has a molecular weight of 339.82 g/mol, XLogP of 4.17, 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-[[5-(3-chloro-5-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine is sourced from PubChem (CID 45268356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).