1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole

C26H32N6O3S — CID 166916273

IUPAC1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CCN(c3cc4cnn(-c5ccc(OC)cc5)c4cc3C)C[C@H]2C)cn1
InChIInChI=1S/C26H32N6O3S/c1-5-10-30-18-24(16-27-30)36(33,34)31-12-11-29(17-20(31)3)25-14-21-15-28-32(26(21)13-19(25)2)22-6-8-23(35-4)9-7-22/h6-9,13-16,18,20H,5,10-12,17H2,1-4H3/t20-/m1/s1
InChIKeyVMNDTNZTNFOERN-HXUWFJFHSA-N
MW508.65 g/mol
LogP3.85
Rot. Bonds7

About 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole

1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole (PubChem CID 166916273) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole
PubChem CID166916273
Molecular FormulaC26H32N6O3S
Molecular Weight508.65 g/mol
Exact Mass508.23
IUPAC Name1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CCN(c3cc4cnn(-c5ccc(OC)cc5)c4cc3C)C[C@H]2C)cn1
InChIInChI=1S/C26H32N6O3S/c1-5-10-30-18-24(16-27-30)36(33,34)31-12-11-29(17-20(31)3)25-14-21-15-28-32(26(21)13-19(25)2)22-6-8-23(35-4)9-7-22/h6-9,13-16,18,20H,5,10-12,17H2,1-4H3/t20-/m1/s1
InChIKeyVMNDTNZTNFOERN-HXUWFJFHSA-N
XLogP3.85
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole?
The IUPAC name of 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole (CID 166916273) is 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole?
The canonical SMILES for 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole is CCCn1cc(S(=O)(=O)N2CCN(c3cc4cnn(-c5ccc(OC)cc5)c4cc3C)C[C@H]2C)cn1.
What is the InChIKey of 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole?
The InChIKey is VMNDTNZTNFOERN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-5-10-30-18-24(16-27-30)36(33,34)31-12-11-29(17-20(31)3)25-14-21-15-28-32(26(21)13-19(25)2)22-6-8-23(35-4)9-7-22/h6-9,13-16,18,20H,5,10-12,17H2,1-4H3/t20-/m1/s1.
What are the key properties of 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole?
1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole has a molecular weight of 508.65 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-6-methyl-5-[(3R)-3-methyl-4-(1-propylpyrazol-4-yl)sulfonylpiperazin-1-yl]indazole is sourced from PubChem (CID 166916273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).