[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid

C18H16ClN7O2 — CID 134367975

IUPAC[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid
SMILESN#CC1(NC(=O)O)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1
InChIInChI=1S/C18H16ClN7O2/c19-12-3-1-2-11(8-12)14-15-16(25-24-14)22-13(9-21-15)26-6-4-18(10-20,5-7-26)23-17(27)28/h1-3,8-9,23H,4-7H2,(H,27,28)(H,22,24,25)
InChIKeyVTXNKCRVSJBYHB-UHFFFAOYSA-N
MW397.83 g/mol
LogP2.80
Rot. Bonds3

About [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid

[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid (PubChem CID 134367975) has the molecular formula C18H16ClN7O2 and a molecular weight of 397.83 g/mol. Its IUPAC name is [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid
PubChem CID134367975
Molecular FormulaC18H16ClN7O2
Molecular Weight397.83 g/mol
Exact Mass397.11
IUPAC Name[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid
SMILESN#CC1(NC(=O)O)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1
InChIInChI=1S/C18H16ClN7O2/c19-12-3-1-2-11(8-12)14-15-16(25-24-14)22-13(9-21-15)26-6-4-18(10-20,5-7-26)23-17(27)28/h1-3,8-9,23H,4-7H2,(H,27,28)(H,22,24,25)
InChIKeyVTXNKCRVSJBYHB-UHFFFAOYSA-N
XLogP2.80
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(3-chlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2,3-dichlorophenyl)-6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine;1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-ethylpiperidin-4-ol
CID 160957271
1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 134379003
1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(hydroxymethyl)piperidin-4-ol
CID 155766778
[3-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164851070
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 142311724
6-(6-azaspiro[2.5]octan-6-yl)-3-chloro-2H-pyrazolo[3,4-b]pyrazine
CID 178072701
4-[6-[4-(aminomethyl)-4-nitrosopiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5-chloropyridin-2-amine
CID 166992701
8-[3-(2-chloro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decane
CID 166992568
6-(4,4-dimethylpiperidin-1-yl)-3-phenyl-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazine
CID 167568890
6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine
CID 159145034
(3R)-7-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-azaspiro[3.5]nonan-3-amine
CID 134368037
2-(3-chlorophenyl)-N-(1-cyanocyclobutyl)-1,3-thiazole-4-carboxamide
CID 47084109

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid?
The IUPAC name of [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid (CID 134367975) is [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid is N#CC1(NC(=O)O)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1.
What is the InChIKey of [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid?
The InChIKey is VTXNKCRVSJBYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2/c19-12-3-1-2-11(8-12)14-15-16(25-24-14)22-13(9-21-15)26-6-4-18(10-20,5-7-26)23-17(27)28/h1-3,8-9,23H,4-7H2,(H,27,28)(H,22,24,25).
What are the key properties of [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid?
[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid has a molecular weight of 397.83 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-cyanopiperidin-4-yl]carbamic acid is sourced from PubChem (CID 134367975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).