(4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C14H11IN4O — CID 1034721

IUPAC(4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cccc(I)c1)C(C#N)=C(N)O2
InChIInChI=1S/C14H11IN4O/c1-7-11-12(8-3-2-4-9(15)5-8)10(6-16)13(17)20-14(11)19-18-7/h2-5,12H,17H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyCNDATPKHSNFUQD-LBPRGKRZSA-N
MW378.17 g/mol
LogP2.54
Rot. Bonds1

About (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1034721) has the molecular formula C14H11IN4O and a molecular weight of 378.17 g/mol. Its IUPAC name is (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1034721
Molecular FormulaC14H11IN4O
Molecular Weight378.17 g/mol
Exact Mass378.00
IUPAC Name(4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cccc(I)c1)C(C#N)=C(N)O2
InChIInChI=1S/C14H11IN4O/c1-7-11-12(8-3-2-4-9(15)5-8)10(6-16)13(17)20-14(11)19-18-7/h2-5,12H,17H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyCNDATPKHSNFUQD-LBPRGKRZSA-N
XLogP2.54
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-amino-4-(3-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675917
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
6-amino-4-[3-[6-[3-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]hexoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 139234738
6-amino-3-methyl-4-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600130
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952
6-amino-4-(furan-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 645331
(4R)-6-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 978930
(4S)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119468
(4R)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119463
6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156333
6-amino-4-[4-(dimethylamino)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2837627
(4S)-6-amino-3-methyl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 691815

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1034721) is (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1cccc(I)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is CNDATPKHSNFUQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11IN4O/c1-7-11-12(8-3-2-4-9(15)5-8)10(6-16)13(17)20-14(11)19-18-7/h2-5,12H,17H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 378.17 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(3-iodophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1034721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).