(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H17ClN4OS — CID 1301995

IUPAC(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2[C@H](c2ccccc2Cl)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H17ClN4OS/c1-12-6-8-13(9-7-12)28-11-17-19-18(14-4-2-3-5-16(14)22)15(10-23)20(24)27-21(19)26-25-17/h2-9,18H,11,24H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyDXFTZLCHGXKVDZ-GOSISDBHSA-N
MW408.91 g/mol
LogP4.88
Rot. Bonds4

About (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1301995) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1301995
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2[C@H](c2ccccc2Cl)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H17ClN4OS/c1-12-6-8-13(9-7-12)28-11-17-19-18(14-4-2-3-5-16(14)22)15(10-23)20(24)27-21(19)26-25-17/h2-9,18H,11,24H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyDXFTZLCHGXKVDZ-GOSISDBHSA-N
XLogP4.88
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-amino-3-[(4-methylphenyl)sulfanylmethyl]-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1417980
(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1003343
(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086257
methyl 4-[(4R)-6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 1419419
(4S)-6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701596
6-amino-4-(2,3-dichlorophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 22330915
(4S)-6-amino-3-ethyl-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497179
(4S)-6-amino-4-(2-ethoxyphenyl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 710347
(4S)-6-amino-4-(2-hydroxyphenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7831953
6-amino-4-(2-bromophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 23637325
(4R)-6-amino-4-(2-fluorophenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 716346
2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 3154838

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1301995) is (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc(SCc2[nH]nc3c2[C@H](c2ccccc2Cl)C(C#N)=C(N)O3)cc1.
What is the InChIKey of (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is DXFTZLCHGXKVDZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-12-6-8-13(9-7-12)28-11-17-19-18(14-4-2-3-5-16(14)22)15(10-23)20(24)27-21(19)26-25-17/h2-9,18H,11,24H2,1H3,(H,25,26)/t18-/m1/s1.
What are the key properties of (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 408.91 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 (4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1301995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).