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

C12H19F2N3 — CID 155478072

IUPAC(4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine
SMILESC[C@@H]1c2c(N)nn(C(C)(C)C)c2C(F)(F)[C@@H]1C
InChIInChI=1S/C12H19F2N3/c1-6-7(2)12(13,14)9-8(6)10(15)16-17(9)11(3,4)5/h6-7H,1-5H3,(H2,15,16)/t6-,7+/m0/s1
InChIKeyOKNLPVZGIKHELU-NKWVEPMBSA-N
MW243.30 g/mol
LogP3.07
Rot. Bonds

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

(4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine (PubChem CID 155478072) has the molecular formula C12H19F2N3 and a molecular weight of 243.30 g/mol. Its IUPAC name is (4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine.

Molecular Properties

Compound Name(4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine
PubChem CID155478072
Molecular FormulaC12H19F2N3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine
SMILESC[C@@H]1c2c(N)nn(C(C)(C)C)c2C(F)(F)[C@@H]1C
InChIInChI=1S/C12H19F2N3/c1-6-7(2)12(13,14)9-8(6)10(15)16-17(9)11(3,4)5/h6-7H,1-5H3,(H2,15,16)/t6-,7+/m0/s1
InChIKeyOKNLPVZGIKHELU-NKWVEPMBSA-N
XLogP3.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine with MolForge

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Related Compounds

(4S,5R)-6,6-difluoro-4,5-dimethyl-4,5-dihydro-1H-cyclopenta[c]pyrazol-3-amine
CID 90385283
(4S,5R)-6,6-difluoro-N,N,4,5-tetramethyl-4,5-dihydro-1H-cyclopenta[d]pyrazol-3-amine
CID 117637984
2-(2,2,2-Trifluoroethyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-amine
CID 118340615
(2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118967298
(2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118967300
(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118967305
(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118967307
(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118971755
(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118971785
(2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 121291964
(2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 121291965
(4S,5R)-1-tert-butyl-6,6-difluoro-N,N,4,5-tetramethyl-4,5-dihydrocyclopenta[c]pyrazol-3-amine
CID 134186168

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine?
The IUPAC name of (4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine (CID 155478072) is (4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine.
What is the SMILES notation for (4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine?
The canonical SMILES for (4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine is C[C@@H]1c2c(N)nn(C(C)(C)C)c2C(F)(F)[C@@H]1C.
What is the InChIKey of (4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine?
The InChIKey is OKNLPVZGIKHELU-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H19F2N3/c1-6-7(2)12(13,14)9-8(6)10(15)16-17(9)11(3,4)5/h6-7H,1-5H3,(H2,15,16)/t6-,7+/m0/s1.
What are the key properties of (4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine?
(4S,5R)-1-tert-butyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine has a molecular weight of 243.30 g/mol, XLogP of 3.07, 0 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-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-3-amine is sourced from PubChem (CID 155478072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).