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

C21H17BrN4OS — CID 1003343

IUPAC(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2[C@H](c2cccc(Br)c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H17BrN4OS/c1-12-5-7-15(8-6-12)28-11-17-19-18(13-3-2-4-14(22)9-13)16(10-23)20(24)27-21(19)26-25-17/h2-9,18H,11,24H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyRTTMVNGUVSSQBK-GOSISDBHSA-N
MW453.37 g/mol
LogP4.99
Rot. Bonds4

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

(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1003343) has the molecular formula C21H17BrN4OS and a molecular weight of 453.37 g/mol. Its IUPAC name is (4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1003343
Molecular FormulaC21H17BrN4OS
Molecular Weight453.37 g/mol
Exact Mass452.03
IUPAC Name(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2[C@H](c2cccc(Br)c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H17BrN4OS/c1-12-5-7-15(8-6-12)28-11-17-19-18(13-3-2-4-14(22)9-13)16(10-23)20(24)27-21(19)26-25-17/h2-9,18H,11,24H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyRTTMVNGUVSSQBK-GOSISDBHSA-N
XLogP4.99
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086257
(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1301995
(4S)-6-amino-3-[(4-methylphenyl)sulfanylmethyl]-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1417980
methyl 4-[(4R)-6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 1419419
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
6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 657972
(4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 939463
6-amino-3-propyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946763
(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1215652
(4R)-6-amino-4-(3-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675917
(4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1034721
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1003343) is (4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc(SCc2[nH]nc3c2[C@H](c2cccc(Br)c2)C(C#N)=C(N)O3)cc1.
What is the InChIKey of (4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is RTTMVNGUVSSQBK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17BrN4OS/c1-12-5-7-15(8-6-12)28-11-17-19-18(13-3-2-4-14(22)9-13)16(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-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 453.37 g/mol, XLogP of 4.99, 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-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1003343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).