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

C15H13ClN4O2 — CID 939463

IUPAC(4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCc1[nH]nc2c1[C@@H](c1cccc(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C15H13ClN4O2/c1-21-7-11-13-12(8-3-2-4-9(16)5-8)10(6-17)14(18)22-15(13)20-19-11/h2-5,12H,7,18H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyJPYTYXBHFXMADQ-LBPRGKRZSA-N
MW316.75 g/mol
LogP2.43
Rot. Bonds3

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

(4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 939463) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is (4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID939463
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name(4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOCc1[nH]nc2c1[C@@H](c1cccc(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C15H13ClN4O2/c1-21-7-11-13-12(8-3-2-4-9(16)5-8)10(6-17)14(18)22-15(13)20-19-11/h2-5,12H,7,18H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyJPYTYXBHFXMADQ-LBPRGKRZSA-N
XLogP2.43
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(4R)-6-amino-3-(methoxymethyl)-4-pyridin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 845578
6-amino-3-(methoxymethyl)-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4237700
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 673015
6-amino-3-(methoxymethyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5144202
(4R)-6-amino-4-(2,6-difluorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 95196354
(4S)-6-amino-3-(methoxymethyl)-4-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743737
(4R)-6-amino-4-(3,4-diethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086265
(4S)-6-amino-4-(3,4-diethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086266
(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 702326
(4R)-6-amino-3-(methoxymethyl)-4-(4-propan-2-yloxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 845382
(4R)-6-amino-4-(2,3-difluorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 95982264

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 939463) is (4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COCc1[nH]nc2c1[C@@H](c1cccc(Cl)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is JPYTYXBHFXMADQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-21-7-11-13-12(8-3-2-4-9(16)5-8)10(6-17)14(18)22-15(13)20-19-11/h2-5,12H,7,18H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 316.75 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(3-chlorophenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 939463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).