methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate

C16H13ClN4O3 — CID 1089980

IUPACmethyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13ClN4O3/c1-23-12(22)6-11-14-13(8-2-4-9(17)5-3-8)10(7-18)15(19)24-16(14)21-20-11/h2-5,13H,6,19H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyBBOULLKVHBFVTJ-ZDUSSCGKSA-N
MW344.76 g/mol
LogP2.00
Rot. Bonds3

About methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate

methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (PubChem CID 1089980) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
PubChem CID1089980
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Namemethyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13ClN4O3/c1-23-12(22)6-11-14-13(8-2-4-9(17)5-3-8)10(7-18)15(19)24-16(14)21-20-11/h2-5,13H,6,19H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyBBOULLKVHBFVTJ-ZDUSSCGKSA-N
XLogP2.00
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1005009
6-amino-4-[4-[6-amino-5-cyano-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3402751
methyl 2-[6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 648899
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086184
methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 42647519
ethyl 2-[(4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 51688507
(4R)-6-amino-3-ethyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672938
(4S)-6-amino-3-(methoxymethyl)-4-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743737
(4R)-6-amino-3-(methoxymethyl)-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 845578
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166
(4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 939463
methyl 4-[(4R)-6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 1419419

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate (CID 1089980) is methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is COC(=O)Cc1[nH]nc2c1[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2.
What is the InChIKey of methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
The InChIKey is BBOULLKVHBFVTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-23-12(22)6-11-14-13(8-2-4-9(17)5-3-8)10(7-18)15(19)24-16(14)21-20-11/h2-5,13H,6,19H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate?
methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate has a molecular weight of 344.76 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-6-amino-4-(4-chlorophenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate is sourced from PubChem (CID 1089980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).