4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C33H32N6O2 — CID 5024865

IUPAC4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(-c2[nH]nc3c2C(c2cn(-c4ccccc4)nc2C24CC5CC(CC(C5)C2)C4)C(C#N)=C(N)O3)c1
InChIInChI=1S/C33H32N6O2/c1-40-24-9-5-6-22(13-24)29-28-27(25(17-34)31(35)41-32(28)37-36-29)26-18-39(23-7-3-2-4-8-23)38-30(26)33-14-19-10-20(15-33)12-21(11-19)16-33/h2-9,13,18-21,27H,10-12,14-16,35H2,1H3,(H,36,37)
InChIKeySJSSMQSMOBSPDB-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.96
Rot. Bonds5

About 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 5024865) has the molecular formula C33H32N6O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID5024865
Molecular FormulaC33H32N6O2
Molecular Weight544.66 g/mol
Exact Mass544.26
IUPAC Name4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cccc(-c2[nH]nc3c2C(c2cn(-c4ccccc4)nc2C24CC5CC(CC(C5)C2)C4)C(C#N)=C(N)O3)c1
InChIInChI=1S/C33H32N6O2/c1-40-24-9-5-6-22(13-24)29-28-27(25(17-34)31(35)41-32(28)37-36-29)26-18-39(23-7-3-2-4-8-23)38-30(26)33-14-19-10-20(15-33)12-21(11-19)16-33/h2-9,13,18-21,27H,10-12,14-16,35H2,1H3,(H,36,37)
InChIKeySJSSMQSMOBSPDB-UHFFFAOYSA-N
XLogP5.96
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40730063
(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40884190
(4S)-6-amino-4-(2,4-dichlorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1402428
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
(4R)-6-amino-4-(3-hydroxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1394587
6-amino-4-(2,4-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4679436
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3830814
(4R)-6-amino-3-(3-methoxyphenyl)-4-(5-methylfuran-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 945986
(4R)-6-amino-4-(3-fluorophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1400252
(4R)-6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1390738
(4S)-6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1398676

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 5024865) is 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cccc(-c2[nH]nc3c2C(c2cn(-c4ccccc4)nc2C24CC5CC(CC(C5)C2)C4)C(C#N)=C(N)O3)c1.
What is the InChIKey of 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is SJSSMQSMOBSPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2/c1-40-24-9-5-6-22(13-24)29-28-27(25(17-34)31(35)41-32(28)37-36-29)26-18-39(23-7-3-2-4-8-23)38-30(26)33-14-19-10-20(15-33)12-21(11-19)16-33/h2-9,13,18-21,27H,10-12,14-16,35H2,1H3,(H,36,37).
What are the key properties of 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 544.66 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 5024865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).