5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole

C21H25ClN6O — CID 164848101

IUPAC5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole
SMILES[2H]C1([2H])OC([2H])([2H])C1(C)N1CCN(c2cc3c(cnn3-c3cnn(C4CC4)c3)cc2Cl)CC1
InChIInChI=1S/C21H25ClN6O/c1-21(13-29-14-21)26-6-4-25(5-7-26)20-9-19-15(8-18(20)22)10-24-28(19)17-11-23-27(12-17)16-2-3-16/h8-12,16H,2-7,13-14H2,1H3/i13D2,14D2
InChIKeyQPKRALQZRMMSSU-RYIWKTDQSA-N
MW416.95 g/mol
LogP3.12
Rot. Bonds4

About 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole

5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole (PubChem CID 164848101) has the molecular formula C21H25ClN6O and a molecular weight of 416.95 g/mol. Its IUPAC name is 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole.

Molecular Properties

Compound Name5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole
PubChem CID164848101
Molecular FormulaC21H25ClN6O
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole
SMILES[2H]C1([2H])OC([2H])([2H])C1(C)N1CCN(c2cc3c(cnn3-c3cnn(C4CC4)c3)cc2Cl)CC1
InChIInChI=1S/C21H25ClN6O/c1-21(13-29-14-21)26-6-4-25(5-7-26)20-9-19-15(8-18(20)22)10-24-28(19)17-11-23-27(12-17)16-2-3-16/h8-12,16H,2-7,13-14H2,1H3/i13D2,14D2
InChIKeyQPKRALQZRMMSSU-RYIWKTDQSA-N
XLogP3.12
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The IUPAC name of 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole (CID 164848101) is 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole.
What is the SMILES notation for 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The canonical SMILES for 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole is [2H]C1([2H])OC([2H])([2H])C1(C)N1CCN(c2cc3c(cnn3-c3cnn(C4CC4)c3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The InChIKey is QPKRALQZRMMSSU-RYIWKTDQSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-21(13-29-14-21)26-6-4-25(5-7-26)20-9-19-15(8-18(20)22)10-24-28(19)17-11-23-27(12-17)16-2-3-16/h8-12,16H,2-7,13-14H2,1H3/i13D2,14D2.
What are the key properties of 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole?
5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole has a molecular weight of 416.95 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole is sourced from PubChem (CID 164848101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).