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

C21H14ClF3N4O2 — CID 1302018

IUPAC(4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-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]1c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C21H14ClF3N4O2/c22-14-7-3-1-5-11(14)10-30-15-8-4-2-6-12(15)16-13(9-26)19(27)31-20-17(16)18(28-29-20)21(23,24)25/h1-8,16H,10,27H2,(H,28,29)/t16-/m0/s1
InChIKeyNMDFEXHRJNQBHQ-INIZCTEOSA-N
MW446.82 g/mol
LogP4.88
Rot. Bonds4

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

(4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1302018) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is (4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1302018
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC Name(4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-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]1c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C21H14ClF3N4O2/c22-14-7-3-1-5-11(14)10-30-15-8-4-2-6-12(15)16-13(9-26)19(27)31-20-17(16)18(28-29-20)21(23,24)25/h1-8,16H,10,27H2,(H,28,29)/t16-/m0/s1
InChIKeyNMDFEXHRJNQBHQ-INIZCTEOSA-N
XLogP4.88
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-amino-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1316762
(4S)-6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701596
6-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 17368747
(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1418139
(4S)-6-amino-3-(3,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 92964717
(4S)-6-amino-4-(2-ethoxyphenyl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 710347
2-[2-[6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-6-methoxyphenoxy]acetamide
CID 3881357
6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3515007
2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3712689
(4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1002331
6-amino-4-(5-chloro-2-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3904581
(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2004154

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1302018) is (4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-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]1c1ccccc1OCc1ccccc1Cl.
What is the InChIKey of (4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is NMDFEXHRJNQBHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c22-14-7-3-1-5-11(14)10-30-15-8-4-2-6-12(15)16-13(9-26)19(27)31-20-17(16)18(28-29-20)21(23,24)25/h1-8,16H,10,27H2,(H,28,29)/t16-/m0/s1.
What are the key properties of (4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 446.82 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1302018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).