(4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine

C13H21F2N3 — CID 134186318

IUPAC(4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine
SMILESCC[C@@H]1[C@H](C)c2c(N)nn(C(C)(C)C)c2C1(F)F
InChIInChI=1S/C13H21F2N3/c1-6-8-7(2)9-10(13(8,14)15)18(12(3,4)5)17-11(9)16/h7-8H,6H2,1-5H3,(H2,16,17)/t7-,8+/m0/s1
InChIKeyXMUQCCWIVLOFKV-JGVFFNPUSA-N
MW257.33 g/mol
LogP3.46
Rot. Bonds1

About (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine

(4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine (PubChem CID 134186318) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine.

Molecular Properties

Compound Name(4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine
PubChem CID134186318
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine
SMILESCC[C@@H]1[C@H](C)c2c(N)nn(C(C)(C)C)c2C1(F)F
InChIInChI=1S/C13H21F2N3/c1-6-8-7(2)9-10(13(8,14)15)18(12(3,4)5)17-11(9)16/h7-8H,6H2,1-5H3,(H2,16,17)/t7-,8+/m0/s1
InChIKeyXMUQCCWIVLOFKV-JGVFFNPUSA-N
XLogP3.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine?
The IUPAC name of (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine (CID 134186318) is (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine.
What is the SMILES notation for (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine?
The canonical SMILES for (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine is CC[C@@H]1[C@H](C)c2c(N)nn(C(C)(C)C)c2C1(F)F.
What is the InChIKey of (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine?
The InChIKey is XMUQCCWIVLOFKV-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H21F2N3/c1-6-8-7(2)9-10(13(8,14)15)18(12(3,4)5)17-11(9)16/h7-8H,6H2,1-5H3,(H2,16,17)/t7-,8+/m0/s1.
What are the key properties of (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine?
(4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine has a molecular weight of 257.33 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine is sourced from PubChem (CID 134186318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).