1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole

C25H28FN5S — CID 166916695

IUPAC1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole
SMILESCCCn1cc(SN2CCC(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)CC2)cn1
InChIInChI=1S/C25H28FN5S/c1-3-10-29-17-23(16-27-29)32-30-11-8-19(9-12-30)24-14-20-15-28-31(25(20)13-18(24)2)22-6-4-21(26)5-7-22/h4-7,13-17,19H,3,8-12H2,1-2H3
InChIKeyHGYRMQUDIXUMTB-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.97
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole (PubChem CID 166916695) has the molecular formula C25H28FN5S and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole
PubChem CID166916695
Molecular FormulaC25H28FN5S
Molecular Weight449.60 g/mol
Exact Mass449.20
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole
SMILESCCCn1cc(SN2CCC(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)CC2)cn1
InChIInChI=1S/C25H28FN5S/c1-3-10-29-17-23(16-27-29)32-30-11-8-19(9-12-30)24-14-20-15-28-31(25(20)13-18(24)2)22-6-4-21(26)5-7-22/h4-7,13-17,19H,3,8-12H2,1-2H3
InChIKeyHGYRMQUDIXUMTB-UHFFFAOYSA-N
XLogP5.97
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961432
1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole
CID 170273732
5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961481
1-(4-fluorophenyl)-6-methyl-5-[4-(1-methylpyrazol-4-yl)sulfanylpiperidin-1-yl]indazole
CID 166917364
1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole
CID 166916265
1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-propylpiperazin-2-yl]indazole
CID 168961592
5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole
CID 168961526
[4-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfinylpiperidin-4-yl]methanol
CID 166917383
1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole
CID 168961443
ethane;1-(4-fluorophenyl)-6-methyl-5-piperazin-2-ylindazole
CID 168961672
N-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-methylpyrrolidin-3-yl]-1-propylpyrazole-4-sulfonamide
CID 166917285
1-(4-fluorophenyl)-6-methylindazole-5-carboxylic acid
CID 90242362

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole (CID 166916695) is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole is CCCn1cc(SN2CCC(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)CC2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole?
The InChIKey is HGYRMQUDIXUMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5S/c1-3-10-29-17-23(16-27-29)32-30-11-8-19(9-12-30)24-14-20-15-28-31(25(20)13-18(24)2)22-6-4-21(26)5-7-22/h4-7,13-17,19H,3,8-12H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole has a molecular weight of 449.60 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfanylpiperidin-4-yl]indazole is sourced from PubChem (CID 166916695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).