(2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C21H24ClN5O2 — CID 167675350

IUPAC(2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCOc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cnn(C)c3C)[C@@H]2C)c1Cl
InChIInChI=1S/C21H24ClN5O2/c1-12-16(11-23-25(12)3)20-15-9-10-27(13(2)19(15)24-26(20)4)21(28)14-7-6-8-17(29-5)18(14)22/h6-8,11,13H,9-10H2,1-5H3/t13-/m0/s1
InChIKeyUSOKKEMPSUSSAN-ZDUSSCGKSA-N
MW413.91 g/mol
LogP3.55
Rot. Bonds3

About (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

(2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 167675350) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID167675350
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name(2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCOc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cnn(C)c3C)[C@@H]2C)c1Cl
InChIInChI=1S/C21H24ClN5O2/c1-12-16(11-23-25(12)3)20-15-9-10-27(13(2)19(15)24-26(20)4)21(28)14-7-6-8-17(29-5)18(14)22/h6-8,11,13H,9-10H2,1-5H3/t13-/m0/s1
InChIKeyUSOKKEMPSUSSAN-ZDUSSCGKSA-N
XLogP3.55
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 167675350) is (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cnn(C)c3C)[C@@H]2C)c1Cl.
What is the InChIKey of (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is USOKKEMPSUSSAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-12-16(11-23-25(12)3)20-15-9-10-27(13(2)19(15)24-26(20)4)21(28)14-7-6-8-17(29-5)18(14)22/h6-8,11,13H,9-10H2,1-5H3/t13-/m0/s1.
What are the key properties of (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
(2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 413.91 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methoxyphenyl)-[(7S)-3-(1,5-dimethylpyrazol-4-yl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 167675350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).