(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C14H9F3N4O2 — CID 941426

IUPAC(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)11-10-9(6-1-3-7(22)4-2-6)8(5-18)12(19)23-13(10)21-20-11/h1-4,9,22H,19H2,(H,20,21)/t9-/m0/s1
InChIKeyPKALGGJVDRRXQC-VIFPVBQESA-N
MW322.25 g/mol
LogP2.35
Rot. Bonds1

About (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 941426) has the molecular formula C14H9F3N4O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID941426
Molecular FormulaC14H9F3N4O2
Molecular Weight322.25 g/mol
Exact Mass322.07
IUPAC Name(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)11-10-9(6-1-3-7(22)4-2-6)8(5-18)12(19)23-13(10)21-20-11/h1-4,9,22H,19H2,(H,20,21)/t9-/m0/s1
InChIKeyPKALGGJVDRRXQC-VIFPVBQESA-N
XLogP2.35
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.35
H-Bond Donors ≤ 53
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
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
N-[4-[6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]acetamide
CID 3920761
(4R)-6-amino-3-ethyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672938
2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate
CID 2024338
(4R)-6-amino-4-pyridin-3-yl-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 676000
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4039349
(4S)-6-amino-3-methyl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 691815
6-amino-4-(5-chloro-2-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3904581
2-[4-[6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]-N,N-diethylacetamide
CID 56691200
(4R)-3-(1-adamantyl)-6-amino-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119371
6-amino-3-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4620955

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 941426) is (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2[C@H]1c1ccc(O)cc1.
What is the InChIKey of (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PKALGGJVDRRXQC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H9F3N4O2/c15-14(16,17)11-10-9(6-1-3-7(22)4-2-6)8(5-18)12(19)23-13(10)21-20-11/h1-4,9,22H,19H2,(H,20,21)/t9-/m0/s1.
What are the key properties of (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 322.25 g/mol, XLogP of 2.35, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(4-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 941426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).