3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid

C23H27ClN6O3 — CID 155368983

IUPAC3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCC1(N2CCN(c3cc4c(cnn4-c4cnn(C5CC(C(=O)O)C5)c4)cc3Cl)CC2)COC1
InChIInChI=1S/C23H27ClN6O3/c1-23(13-33-14-23)28-4-2-27(3-5-28)21-9-20-16(8-19(21)24)10-26-30(20)18-11-25-29(12-18)17-6-15(7-17)22(31)32/h8-12,15,17H,2-7,13-14H2,1H3,(H,31,32)
InChIKeyGDENWRXKWJKKKB-UHFFFAOYSA-N
MW470.96 g/mol
LogP2.82
Rot. Bonds5

About 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid

3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 155368983) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID155368983
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Name3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCC1(N2CCN(c3cc4c(cnn4-c4cnn(C5CC(C(=O)O)C5)c4)cc3Cl)CC2)COC1
InChIInChI=1S/C23H27ClN6O3/c1-23(13-33-14-23)28-4-2-27(3-5-28)21-9-20-16(8-19(21)24)10-26-30(20)18-11-25-29(12-18)17-6-15(7-17)22(31)32/h8-12,15,17H,2-7,13-14H2,1H3,(H,31,32)
InChIKeyGDENWRXKWJKKKB-UHFFFAOYSA-N
XLogP2.82
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-1-(1-cyclopropylpyrazol-4-yl)-6-[4-(2,2,4,4-tetradeuterio-3-methyloxetan-3-yl)piperazin-1-yl]indazole
CID 164848101
[4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[2.2.2]octanyl]methanol
CID 155381321
methyl 4-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]bicyclo[2.1.1]hexane-1-carboxylate
CID 155368979
5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
CID 155381668
(1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
CID 164848050
(3R,4R)-4-[4-[5-chloro-1-[1-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 155381350
(3R,4R)-4-[4-[5-chloro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 155381597
(3S,4S)-4-[4-[5-chloro-1-[1-(3-methoxy-1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]indazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 164848091
(3R,4S)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine
CID 155381685
(3R,4R)-1-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-3-fluoropiperidin-4-amine
CID 155381644
(3S,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-3,4-dimethyloxolan-3-ol;(3R,4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-ol;(4R)-4-[4-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloroindazol-6-yl]piperazin-1-yl]-4-methyloxolan-3-one
CID 167644088
1-[3-[4-[5-chloro-6-[1-(3-methyloxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]propan-1-one
CID 163857450

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid (CID 155368983) is 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid is CC1(N2CCN(c3cc4c(cnn4-c4cnn(C5CC(C(=O)O)C5)c4)cc3Cl)CC2)COC1.
What is the InChIKey of 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is GDENWRXKWJKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-23(13-33-14-23)28-4-2-27(3-5-28)21-9-20-16(8-19(21)24)10-26-30(20)18-11-25-29(12-18)17-6-15(7-17)22(31)32/h8-12,15,17H,2-7,13-14H2,1H3,(H,31,32).
What are the key properties of 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 470.96 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-chloro-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazol-1-yl]pyrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155368983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).