(4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C18H17F3N4O2 — CID 1002419

IUPAC(4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(OC(F)(F)F)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C18H17F3N4O2/c1-17(2,3)14-13-12(11(8-22)15(23)26-16(13)25-24-14)9-4-6-10(7-5-9)27-18(19,20)21/h4-7,12H,23H2,1-3H3,(H,24,25)/t12-/m0/s1
InChIKeyOOPPRCZLTJZNDJ-LBPRGKRZSA-N
MW378.35 g/mol
LogP3.82
Rot. Bonds2

About (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1002419) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1002419
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name(4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(OC(F)(F)F)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C18H17F3N4O2/c1-17(2,3)14-13-12(11(8-22)15(23)26-16(13)25-24-14)9-4-6-10(7-5-9)27-18(19,20)21/h4-7,12H,23H2,1-3H3,(H,24,25)/t12-/m0/s1
InChIKeyOOPPRCZLTJZNDJ-LBPRGKRZSA-N
XLogP3.82
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-3-tert-butyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155429
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate
CID 1279486
(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2196151
(4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1006082
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 914266
(4R)-6-amino-3-tert-butyl-4-(2,6-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 947770
(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 941426
2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate
CID 2024338
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1088031
6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865476
(4R)-6-amino-4-(5-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1239485

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1002419) is (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(OC(F)(F)F)cc1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is OOPPRCZLTJZNDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-17(2,3)14-13-12(11(8-22)15(23)26-16(13)25-24-14)9-4-6-10(7-5-9)27-18(19,20)21/h4-7,12H,23H2,1-3H3,(H,24,25)/t12-/m0/s1.
What are the key properties of (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 378.35 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1002419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).