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

C22H18ClFN4O4 — CID 1212319

IUPAC(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(-c2[nH]nc3c2[C@@H](c2c(F)cccc2Cl)C(C#N)=C(N)O3)cc(OC)c1OC
InChIInChI=1S/C22H18ClFN4O4/c1-29-14-7-10(8-15(30-2)20(14)31-3)19-18-16(17-12(23)5-4-6-13(17)24)11(9-25)21(26)32-22(18)28-27-19/h4-8,16H,26H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyQYISSVPBHUMOFQ-MRXNPFEDSA-N
MW456.86 g/mol
LogP4.11
Rot. Bonds5

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

(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1212319) has the molecular formula C22H18ClFN4O4 and a molecular weight of 456.86 g/mol. Its IUPAC name is (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1212319
Molecular FormulaC22H18ClFN4O4
Molecular Weight456.86 g/mol
Exact Mass456.10
IUPAC Name(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(-c2[nH]nc3c2[C@@H](c2c(F)cccc2Cl)C(C#N)=C(N)O3)cc(OC)c1OC
InChIInChI=1S/C22H18ClFN4O4/c1-29-14-7-10(8-15(30-2)20(14)31-3)19-18-16(17-12(23)5-4-6-13(17)24)11(9-25)21(26)32-22(18)28-27-19/h4-8,16H,26H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyQYISSVPBHUMOFQ-MRXNPFEDSA-N
XLogP4.11
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile;ethanol
CID 126477419
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078
(4R)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213934
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 98924555
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1279484
6-amino-4-(2-chloro-6-fluorophenyl)-3-pyridin-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 630398
(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-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1202631
6-amino-3-(4-phenylphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3309241
6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819104
6-amino-3-(4-fluorophenyl)-4-(4-methoxynaphthalen-1-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838678

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1212319) is (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc(-c2[nH]nc3c2[C@@H](c2c(F)cccc2Cl)C(C#N)=C(N)O3)cc(OC)c1OC.
What is the InChIKey of (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is QYISSVPBHUMOFQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18ClFN4O4/c1-29-14-7-10(8-15(30-2)20(14)31-3)19-18-16(17-12(23)5-4-6-13(17)24)11(9-25)21(26)32-22(18)28-27-19/h4-8,16H,26H2,1-3H3,(H,27,28)/t16-/m1/s1.
What are the key properties of (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 456.86 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(2-chloro-6-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1212319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).