(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H16ClFN4O2 — CID 1213934

IUPAC(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@H](c2c(F)cccc2Cl)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H16ClFN4O2/c1-2-28-12-8-6-11(7-9-12)19-18-16(17-14(22)4-3-5-15(17)23)13(10-24)20(25)29-21(18)27-26-19/h3-9,16H,2,25H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyDJHXSWNRDFDFOL-INIZCTEOSA-N
MW410.84 g/mol
LogP4.49
Rot. Bonds4

About (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1213934) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1213934
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@H](c2c(F)cccc2Cl)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H16ClFN4O2/c1-2-28-12-8-6-11(7-9-12)19-18-16(17-14(22)4-3-5-15(17)23)13(10-24)20(25)29-21(18)27-26-19/h3-9,16H,2,25H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyDJHXSWNRDFDFOL-INIZCTEOSA-N
XLogP4.49
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-amino-4-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1387350
6-amino-4-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4871732
6-amino-3-(4-ethoxyphenyl)-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2945797
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212319
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212318
6-amino-4-(2-chloro-6-fluorophenyl)-3-pyridin-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 630398
6-amino-3-(4-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3957072
6-amino-4-(2,4-dichlorophenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3555648
6-amino-3-(4-ethoxyphenyl)-4-(2-methoxynaphthalen-1-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3437186
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1203478
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1279484
(4S)-6-amino-3-(4-ethoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423873

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1213934) is (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1ccc(-c2[nH]nc3c2[C@H](c2c(F)cccc2Cl)C(C#N)=C(N)O3)cc1.
What is the InChIKey of (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is DJHXSWNRDFDFOL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-2-28-12-8-6-11(7-9-12)19-18-16(17-14(22)4-3-5-15(17)23)13(10-24)20(25)29-21(18)27-26-19/h3-9,16H,2,25H2,1H3,(H,26,27)/t16-/m0/s1.
What are the key properties of (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 410.84 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1213934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).