(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C17H16Cl2N4O — CID 1089874

IUPAC(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C17H16Cl2N4O/c1-17(2,3)14-13-12(9-5-4-8(18)6-11(9)19)10(7-20)15(21)24-16(13)23-22-14/h4-6,12H,21H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyXFNOEMNSCAHPLS-LBPRGKRZSA-N
MW363.25 g/mol
LogP4.23
Rot. Bonds1

About (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1089874) has the molecular formula C17H16Cl2N4O and a molecular weight of 363.25 g/mol. Its IUPAC name is (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1089874
Molecular FormulaC17H16Cl2N4O
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Name(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C17H16Cl2N4O/c1-17(2,3)14-13-12(9-5-4-8(18)6-11(9)19)10(7-20)15(21)24-16(13)23-22-14/h4-6,12H,21H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyXFNOEMNSCAHPLS-LBPRGKRZSA-N
XLogP4.23
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701596
(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 914266
(4R)-6-amino-3-tert-butyl-4-(2,6-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 947770
6-amino-3-tert-butyl-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865586
6-amino-4-(5-chloro-2-hydroxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3904581
6-amino-3-tert-butyl-4-(5-chlorothiophen-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156562
(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1402428
6-amino-3-tert-butyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155429
(4R)-6-amino-3-tert-butyl-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7182507
6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3310461
6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946555
(4S)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2197057

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1089874) is (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is XFNOEMNSCAHPLS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16Cl2N4O/c1-17(2,3)14-13-12(9-5-4-8(18)6-11(9)19)10(7-20)15(21)24-16(13)23-22-14/h4-6,12H,21H2,1-3H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 363.25 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1089874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).