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

C20H12ClF3N4O2 — CID 1006082

IUPAC(4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc(Cl)cc3)c2[C@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H12ClF3N4O2/c21-12-5-1-11(2-6-12)17-16-15(14(9-25)18(26)29-19(16)28-27-17)10-3-7-13(8-4-10)30-20(22,23)24/h1-8,15H,26H2,(H,27,28)/t15-/m0/s1
InChIKeyCUNDHBDKSCRHIV-HNNXBMFYSA-N
MW432.79 g/mol
LogP4.85
Rot. Bonds3

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

(4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1006082) has the molecular formula C20H12ClF3N4O2 and a molecular weight of 432.79 g/mol. Its IUPAC name is (4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1006082
Molecular FormulaC20H12ClF3N4O2
Molecular Weight432.79 g/mol
Exact Mass432.06
IUPAC Name(4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc(Cl)cc3)c2[C@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H12ClF3N4O2/c21-12-5-1-11(2-6-12)17-16-15(14(9-25)18(26)29-19(16)28-27-17)10-3-7-13(8-4-10)30-20(22,23)24/h1-8,15H,26H2,(H,27,28)/t15-/m0/s1
InChIKeyCUNDHBDKSCRHIV-HNNXBMFYSA-N
XLogP4.85
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1006082) is (4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccc(Cl)cc3)c2[C@H]1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is CUNDHBDKSCRHIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O2/c21-12-5-1-11(2-6-12)17-16-15(14(9-25)18(26)29-19(16)28-27-17)10-3-7-13(8-4-10)30-20(22,23)24/h1-8,15H,26H2,(H,27,28)/t15-/m0/s1.
What are the key properties of (4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 432.79 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-(4-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1006082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).