6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C18H13ClN4OS — CID 5153784

IUPAC6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIInChI=1S/C18H13ClN4OS/c1-10-15-16(14-6-3-7-25-14)13(9-20)17(21)24-18(15)23(22-10)12-5-2-4-11(19)8-12/h2-8,16H,21H2,1H3
InChIKeyLFTKSCGHVOVNGV-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.11
Rot. Bonds2

About 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 5153784) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID5153784
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIInChI=1S/C18H13ClN4OS/c1-10-15-16(14-6-3-7-25-14)13(9-20)17(21)24-18(15)23(22-10)12-5-2-4-11(19)8-12/h2-8,16H,21H2,1H3
InChIKeyLFTKSCGHVOVNGV-UHFFFAOYSA-N
XLogP4.11
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486
(4R)-6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983491
6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2910963
(4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1261678
(4R)-6-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2196634
(4R)-6-amino-4-(2,4-dichlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223294
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 5211274
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533
3-(6-amino-5-cyano-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazol-1-yl)benzoic acid
CID 50888133
(4R)-6-amino-3-methyl-1-phenyl-4-pyridin-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 679346
(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215452

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 5153784) is 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2cccc(Cl)c2)c2c1C(c1cccs1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is LFTKSCGHVOVNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c1-10-15-16(14-6-3-7-25-14)13(9-20)17(21)24-18(15)23(22-10)12-5-2-4-11(19)8-12/h2-8,16H,21H2,1H3.
What are the key properties of 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 368.85 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-chlorophenyl)-3-methyl-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 5153784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).